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

• ChemBase编号: 656196
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2S/c1-26-10-9-23-20(25)19-11-18(27-17-6-4-16(21)5-7-17)14-24(19)13-15-3-2-8-22-12-15/h2-8,12,18-19H,9-11,13-14H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: JODBLGJKABYINS-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.554394
• LogD (pH = 7.4): 1.8666016
• Log P: 1.9919999
• 摩尔折射率: 105.8424 cm^3
• 极化性: 41.000187 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7