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

• ChemBase编号: 392161
• 分子式: C24H26FN3O3S
• 平均质量: 455.5449432
• 单一同位素质量: 455.16789093
• SMILES: N1([C@H](C(=O)N(Cc2nocc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1nocc1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3S/c1-27(15-19-11-12-31-26-19)24(29)23-13-22(32-21-9-5-18(25)6-10-21)16-28(23)14-17-3-7-20(30-2)8-4-17/h3-12,22-23H,13-16H2,1-2H3/t22-,23+/m1/s1
• InChIKey: BVBJYXIRVRBUHV-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7795268
• LogD (pH = 7.4): 3.2759995
• Log P: 3.493143
• 摩尔折射率: 123.8481 cm^3
• 极化性: 47.465607 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.31
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7