(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 746592
• 分子式: C24H24FN3O2S
• 平均质量: 437.5296632
• 单一同位素质量: 437.15732624
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)O)Sc1ccc(cc1)F)NCc1cccnc1
• InChI: InChI=1S/C24H24FN3O2S/c25-19-5-9-21(10-6-19)31-22-12-23(24(30)27-14-18-2-1-11-26-13-18)28(16-22)15-17-3-7-20(29)8-4-17/h1-11,13,22-23,29H,12,14-16H2,(H,27,30)/t22-,23+/m1/s1
• InChIKey: SCWFKMGETAWKEH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-1-(4-hydroxybenzyl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.491775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7119365
• LogD (pH = 7.4): 3.242423
• Log P: 3.4598832
• 摩尔折射率: 121.3924 cm^3
• 极化性: 46.808483 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.53
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7