(3S,4S)-1-(4-methoxybenzoyl)-4-[methyl(thiophen-3-ylmethyl)amino]pyrrolidin-3-ol

• ChemBase编号: 413506
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1cscc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N(Cc1ccsc1)C
• InChI: InChI=1S/C18H22N2O3S/c1-19(9-13-7-8-24-12-13)16-10-20(11-17(16)21)18(22)14-3-5-15(23-2)6-4-14/h3-8,12,16-17,21H,9-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: AHBIPLQJSBCQCZ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl(thiophen-3-ylmethyl)amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl(thiophen-3-ylmethyl)amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-[methyl(3-thienylmethyl)amino]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2969642
• LogD (pH = 7.4): 1.4114939
• Log P: 1.8950337
• 摩尔折射率: 94.7942 cm^3
• 极化性: 36.40006 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4