(2S,4R)-1-(cyclohexylmethyl)-N-methyl-4-(pyridin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 371224
• 分子式: C23H31N3OS2
• 平均质量: 429.64174
• 单一同位素质量: 429.19085463
• SMILES: N1([C@H](C(=O)N(Cc2cscc2)C)C[C@H](C1)Sc1ncccc1)CC1CCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC1CCCCC1)Sc1ccccn1)N(Cc1cscc1)C
• InChI: InChI=1S/C23H31N3OS2/c1-25(14-19-10-12-28-17-19)23(27)21-13-20(29-22-9-5-6-11-24-22)16-26(21)15-18-7-3-2-4-8-18/h5-6,9-12,17-18,20-21H,2-4,7-8,13-16H2,1H3/t20-,21+/m1/s1
• InChIKey: CUKINHWAOXTZQM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(cyclohexylmethyl)-N-methyl-4-(pyridin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(cyclohexylmethyl)-N-methyl-4-(pyridin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclohexylmethyl)-N-methyl-4-(2-pyridinylthio)-N-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7540625
• LogD (pH = 7.4): 3.5095184
• Log P: 4.6091323
• 摩尔折射率: 122.6435 cm^3
• 极化性: 47.7903 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.12
• LOG S: -4.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7