(2S,4S)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 419992
• 分子式: C28H28ClFN4OS2
• 平均质量: 555.1295232
• 单一同位素质量: 554.13770944
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1c(F)cccc1Cl
• Canonical SMILES: Cc1cc(C)nc(n1)S[C@@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C28H28ClFN4OS2/c1-17-11-18(2)32-28(31-17)37-21-13-25(34(15-21)16-22-23(29)8-6-9-24(22)30)27(35)33(3)14-20-12-19-7-4-5-10-26(19)36-20/h4-12,21,25H,13-16H2,1-3H3/t21-,25-/m0/s1
• InChIKey: MIDHMSQGYLMYIR-OFVILXPXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-(1-benzothien-2-ylmethyl)-1-(2-chloro-6-fluorobenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-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): 5.3991985
• LogD (pH = 7.4): 5.8259683
• Log P: 5.835322
• 摩尔折射率: 150.1874 cm^3
• 极化性: 58.755783 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: 6.5
• LOG S: -6.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7