(3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]pyrrolidin-3-ol

• ChemBase编号: 655082
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N(Cc1cccc(c1)SC)C)O
• InChI: InChI=1S/C21H26N2O3S/c1-22(12-15-5-4-6-18(11-15)27-3)19-13-23(14-20(19)24)21(25)16-7-9-17(26-2)10-8-16/h4-11,19-20,24H,12-14H2,1-3H3/t19-,20-/m0/s1
• InChIKey: BGHOMGCMGJBKIW-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-{methyl[3-(methylthio)benzyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3389569
• LogD (pH = 7.4): 2.0945535
• Log P: 2.742809
• 摩尔折射率: 110.4473 cm^3
• 极化性: 42.617374 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4