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

• ChemBase编号: 768109
• 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)NCc2cnccc2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)F)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H26FN3O2S/c1-31-21-7-9-22(10-8-21)32-23-13-24(25(30)28-15-19-5-3-11-27-14-19)29(17-23)16-18-4-2-6-20(26)12-18/h2-12,14,23-24H,13,15-17H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: XRLSNBBKYAICGA-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1032052
• LogD (pH = 7.4): 3.474163
• Log P: 3.6057773
• 摩尔折射率: 125.8747 cm^3
• 极化性: 48.71963 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: -4.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7