1-(benzenesulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 525871
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)CC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H22N2O4S/c1-18-10-12(9-13(18)11-19)17-15(20)16(7-8-16)23(21,22)14-5-3-2-4-6-14/h2-6,12-13,19H,7-11H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: QKHVOQKPVZHVPL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(benzenesulfonyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(phenylsulfonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.44032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3643971
• LogD (pH = 7.4): 0.18092348
• Log P: 0.1950619
• 摩尔折射率: 86.4153 cm^3
• 极化性: 34.814064 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.03
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5