2-({4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 534846
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)c1cccc(c1)OC
• InChI: InChI=1S/C20H24N2O3S/c1-25-16-4-2-3-15(11-16)18-12-22(13-19(18)21)20(24)14-5-7-17(8-6-14)26-10-9-23/h2-8,11,18-19,23H,9-10,12-13,21H2,1H3/t18-,19+/m1/s1
• InChIKey: HIECMIBWPYMEPT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.48279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3396331
• LogD (pH = 7.4): -0.0037263308
• Log P: 1.5563422
• 摩尔折射率: 105.6752 cm^3
• 极化性: 40.77941 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6