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

• ChemBase编号: 400328
• 分子式: C28H29ClN4OS2
• 平均质量: 537.13906
• 单一同位素质量: 536.14713125
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C28H29ClN4OS2/c1-18-12-19(2)31-28(30-18)36-23-14-25(33(17-23)15-21-9-4-6-10-24(21)29)27(34)32(3)16-22-13-20-8-5-7-11-26(20)35-22/h4-13,23,25H,14-17H2,1-3H3/t23-,25+/m1/s1
• InChIKey: QIPZQHNKUUFPSR-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-[(2-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-1-(2-chlorobenzyl)-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): 4.754206
• LogD (pH = 7.4): 5.6524844
• Log P: 5.69262
• 摩尔折射率: 149.971 cm^3
• 极化性: 59.098557 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: 6.35
• LOG S: -6.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7