(2S,4R)-1-(2-methoxyethyl)-N-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 394222
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(scc2c1CCCC2)C(=O)N[C@@H]1C[C@H](N(C1)CCOC)C(=O)NC
• Canonical SMILES: COCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H27N3O3S/c1-19-17(22)15-9-13(10-21(15)7-8-24-2)20-18(23)16-14-6-4-3-5-12(14)11-25-16/h11,13,15H,3-10H2,1-2H3,(H,19,22)(H,20,23)/t13-,15+/m1/s1
• InChIKey: VOJGYSRFWWXDIP-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-methoxyethyl)-N-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-methoxyethyl)-N-methyl-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-methoxyethyl)-N-methyl-4-[(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.782815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56623966
• LogD (pH = 7.4): 1.405196
• Log P: 1.4392416
• 摩尔折射率: 98.5832 cm^3
• 极化性: 37.621437 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6