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

• ChemBase编号: 432130
• 分子式: C33H34N4O2S2
• 平均质量: 582.77866
• 单一同位素质量: 582.21231835
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C33H34N4O2S2/c1-21-15-22(2)35-33(34-21)41-26-17-29(32(38)36(3)19-25-16-23-9-5-8-12-31(23)40-25)37(20-26)18-24-13-14-30(39-4)28-11-7-6-10-27(24)28/h5-16,26,29H,17-20H2,1-4H3/t26-,29-/m0/s1
• InChIKey: VBZOROKHDHDTBL-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(4-methoxynaphthalen-1-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(4-methoxynaphthalen-1-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-(1-benzothien-2-ylmethyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-[(4-methoxy-1-naphthyl)methyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9720547
• LogD (pH = 7.4): 5.5909142
• Log P: 5.9203806
• 摩尔折射率: 168.0796 cm^3
• 极化性: 67.301414 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 6.73
• LOG S: -6.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7