(2S,4S)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 343157
• 分子式: C29H32N4O2S2
• 平均质量: 532.71998
• 单一同位素质量: 532.19666828
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C29H32N4O2S2/c1-19-12-20(2)31-29(30-19)37-25-15-26(33(18-25)16-21-8-7-10-23(13-21)35-4)28(34)32(3)17-24-14-22-9-5-6-11-27(22)36-24/h5-14,25-26H,15-18H2,1-4H3/t25-,26-/m0/s1
• InChIKey: VVWLACZZZBYDNO-UIOOFZCWSA-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-[(3-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(1-benzothiophen-2-ylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-(1-benzothien-2-ylmethyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-(3-methoxybenzyl)-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): 3.6065419
• LogD (pH = 7.4): 4.8324313
• Log P: 4.930904
• 摩尔折射率: 151.6294 cm^3
• 极化性: 59.756977 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: 5.56
• LOG S: -5.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7