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

• ChemBase编号: 713217
• 分子式: C25H26FN3O2S
• 平均质量: 451.5562432
• 单一同位素质量: 451.17297631
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O2S/c1-31-24-7-3-2-6-19(24)15-28-25(30)23-13-22(32-21-10-8-20(26)9-11-21)17-29(23)16-18-5-4-12-27-14-18/h2-12,14,22-23H,13,15-17H2,1H3,(H,28,30)/t22-,23+/m1/s1
• InChIKey: KIIGTFUEEFKDKK-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.383635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1647525
• LogD (pH = 7.4): 3.4794812
• Log P: 3.6057773
• 摩尔折射率: 125.8747 cm^3
• 极化性: 48.720592 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: 3.98
• LOG S: -4.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7