(3aS,6aS)-2-[(3-chloro-4-propoxyphenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 555158
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(c(cc1)OCCC)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H25ClN2O3/c1-3-6-24-16-5-4-13(7-15(16)19)8-21-10-14-9-20(2)11-18(14,12-21)17(22)23/h4-5,7,14H,3,6,8-12H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: OAFGHFDHISKNRD-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-chloro-4-propoxyphenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-chloro-4-propoxyphenyl)methyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-chloro-4-propoxybenzyl)-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3714566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6642288
• LogD (pH = 7.4): -0.3577647
• Log P: -0.2709525
• 摩尔折射率: 94.8109 cm^3
• 极化性: 37.10737 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6