(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 324463
• 分子式: C27H27FN4OS2
• 平均质量: 506.6578832
• 单一同位素质量: 506.16103172
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccnc(n1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1ccccc1F
• InChI: InChI=1S/C27H27FN4OS2/c1-18-11-12-29-27(30-18)35-22-14-24(32(17-22)15-20-8-3-5-9-23(20)28)26(33)31(2)16-21-13-19-7-4-6-10-25(19)34-21/h3-13,22,24H,14-17H2,1-2H3/t22-,24+/m1/s1
• InChIKey: NIFVZDOTJZGJGW-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-fluorophenyl)methyl]-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-1-(2-fluorobenzyl)-N-methyl-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.209584
• LogD (pH = 7.4): 5.064326
• Log P: 5.099907
• 摩尔折射率: 140.7911 cm^3
• 极化性: 55.115917 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -5.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7