(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 319773
• 分子式: C27H34N4OS2
• 平均质量: 494.71506
• 单一同位素质量: 494.21740373
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1nc(ccn1)C)CC1CCCCC1
• Canonical SMILES: Cc1ccnc(n1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)CC1CCCCC1
• InChI: InChI=1S/C27H34N4OS2/c1-19-12-13-28-27(29-19)34-23-15-24(31(18-23)16-20-8-4-3-5-9-20)26(32)30(2)17-22-14-21-10-6-7-11-25(21)33-22/h6-7,10-14,20,23-24H,3-5,8-9,15-18H2,1-2H3/t23-,24+/m1/s1
• InChIKey: OYXSNBFFGKOURS-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyl-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8709488
• LogD (pH = 7.4): 4.636137
• Log P: 5.3470154
• 摩尔折射率: 141.7071 cm^3
• 极化性: 56.208073 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: 6.05
• LOG S: -6.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7