benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride

• ChemBase编号: 70866
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2.Cl
• Canonical SMILES: O=C([C@H]1N[C@@H]2[C@H](C1)CCC2)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1
• InChIKey: HLXCXOQXUDRJLF-JKBZPBJLSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
• IUPAC传统名: benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
• 别名: (S,S,S)-2-氮杂双环[3,3,0]辛烷羧酸苄酯 盐酸盐; (S,S,S)-2-氮杂双环[3,3,0]辛烷-3-羧酸苄酯 盐酸盐; (S,S,S)-2-氮杂双环[3.3.0]辛烷-3-羧酸苄酯盐酸盐; (2S,3AS,6aS)-Benzyl octahydrocyclopenta-[b]pyrrole-2-carboxylate hydrochloride; (2S,3aS,6aS)-Benzyl octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride; (2S,3aS,6aS)-octahydro-Cyclopenta[b]pyrrole-2-carboxylic acid; (S,S,S)-2-Azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester, Hydrochloride; (S,S,S)-2-Azabicyclo-[3,3,0]-octane carboxylic acid benzylester hydrochloride; (S,S,S)-2-Azabicyclo[3,3,0]octane-3-carboxylic acid benzyl ester hydrochloride; Benzyl (S,S,S)-2-azabicyclo[3.3.0]octane-3-carboxylate hydrochloride

登记号

• CAS号: 87269-87-2
• MDL号: MFCD04974076
• PubChem SID: 162036574; 24880599
• PubChem CID: 13216857

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.42456844
• LogD (pH = 7.4): 2.1198795
• Log P: 2.6135702
• 摩尔折射率: 69.0582 cm^3
• 极化性: 27.73149 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Thick Yellow Oil
• 熔点: 176-180 °C(lit.)
• 比旋光度: [α]20/D -26°, c = 1% in DMSO

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C15H19NO2 ·HCl

详细说明

Sigma Aldrich - 570907

包装
1, 5 g in glass bottle

Toronto Research Chemicals - A795273

In intermediate in the synthesis of Ramipril.