1-(benzenesulfonyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 325138
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N[C@H](c2ncccc2C)C)CC1
• Canonical SMILES: C[C@@H](c1ncccc1C)NC(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H20N2O3S/c1-13-7-6-12-19-16(13)14(2)20-17(21)18(10-11-18)24(22,23)15-8-4-3-5-9-15/h3-9,12,14H,10-11H2,1-2H3,(H,20,21)/t14-/m0/s1
• InChIKey: CSHSDBUXRXSRPR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(benzenesulfonyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]cyclopropane-1-carboxamide
• 别名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1-(phenylsulfonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.427954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4810324
• LogD (pH = 7.4): 2.5283642
• Log P: 2.5290086
• 摩尔折射率: 91.3357 cm^3
• 极化性: 36.457428 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.91
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5