N-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]methanesulfonamide

• ChemBase编号: 648265
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Cc2ccc(cc2)CO)CC1)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-22(20,21)16-9-15(19)17-7-6-14(10-17)8-12-2-4-13(11-18)5-3-12/h2-5,14,16,18H,6-11H2,1H3
• InChIKey: FSYGICNHFXQIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]methanesulfonamide
• IUPAC传统名: N-[2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]methanesulfonamide
• 别名: N-(2-{3-[4-(hydroxymethyl)benzyl]-1-pyrrolidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6114005
• LogD (pH = 7.4): -0.6124188
• Log P: -0.61138743
• 摩尔折射率: 84.1883 cm^3
• 极化性: 33.350716 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.88
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5