methyl (2S,4S)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 47563
• 分子式: C20H32ClNO3
• 平均质量: 369.92598
• 单一同位素质量: 369.20707157
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(CC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C20H31NO3.ClH/c1-19(2,3)13-20(4,5)14-7-9-15(10-8-14)24-16-11-17(21-12-16)18(22)23-6;/h7-10,16-17,21H,11-13H2,1-6H3;1H/t16-,17-;/m0./s1
• InChIKey: QRZXGLMYJCDYDR-QJHJCNPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4S)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• 别名: Methyl (2S,4S)-4-[4-(1,1,3,3-tetramethylbutyl)-phenoxy]-2-pyrrolidinecarboxylate hydrochloride

登记号

• MDL号: MFCD13561420
• PubChem SID: 162052326
• PubChem CID: 56831485

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.178012
• LogD (pH = 7.4): 4.1999073
• Log P: 4.2564664
• 摩尔折射率: 95.3028 cm^3
• 极化性: 38.270756 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false