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

• ChemBase编号: 336361
• 分子式: C25H28FN3O3S
• 平均质量: 469.5715232
• 单一同位素质量: 469.18354099
• SMILES: N1([C@H](C(=O)N(Cc2nocc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H](C[C@H]1C(=O)N(Cc1nocc1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O3S/c1-17-12-18(4-9-24(17)31-3)14-29-16-22(33-21-7-5-19(26)6-8-21)13-23(29)25(30)28(2)15-20-10-11-32-27-20/h4-12,22-23H,13-16H2,1-3H3/t22-,23+/m1/s1
• InChIKey: AYDNRULTUJVXBM-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-(3-isoxazolylmethyl)-1-(4-methoxy-3-methylbenzyl)-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): 2.1616797
• LogD (pH = 7.4): 3.7307286
• Log P: 4.0065646
• 摩尔折射率: 128.8893 cm^3
• 极化性: 49.227913 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: 4.21
• LOG S: -4.03
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7