(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 505257
• 分子式: C29H29F3N4OS2
• 平均质量: 570.6919696
• 单一同位素质量: 570.17348823
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1cc(C)nc(n1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H29F3N4OS2/c1-18-12-19(2)34-28(33-18)39-24-14-25(36(17-24)15-20-8-10-22(11-9-20)29(30,31)32)27(37)35(3)16-23-13-21-6-4-5-7-26(21)38-23/h4-13,24-25H,14-17H2,1-3H3/t24-,25+/m1/s1
• InChIKey: SNAMWVXIKDGEAF-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methyl-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-methyl-1-[4-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6204586
• LogD (pH = 7.4): 5.863227
• Log P: 5.9664235
• 摩尔折射率: 151.1399 cm^3
• 极化性: 58.161198 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 6.52
• LOG S: -7.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7