N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 782983
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC2(CO)CCCC2)C)CCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)C1CCCN1S(=O)(=O)C)C
• InChI: InChI=1S/C14H26N2O4S/c1-15(10-14(11-17)7-3-4-8-14)13(18)12-6-5-9-16(12)21(2,19)20/h12,17H,3-11H2,1-2H3
• InChIKey: UGEMAIHHLSUSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 15.070414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5848065
• LogD (pH = 7.4): -0.5848065
• Log P: -0.5848065
• 摩尔折射率: 80.1636 cm^3
• 极化性: 32.27236 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.6
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4