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

• ChemBase编号: 836725
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(Cc2cc(CO)ccc2)CC1)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-23(21,22)17-7-5-16(20)18-8-6-14(11-18)9-13-3-2-4-15(10-13)12-19/h2-4,10,14,17,19H,5-9,11-12H2,1H3
• InChIKey: KMAVPNSEKZUFPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37437552
• LogD (pH = 7.4): -0.37443322
• Log P: -0.37437472
• 摩尔折射率: 88.8877 cm^3
• 极化性: 35.183815 Å^3
• 极化表面积: 86.71 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: 0.15
• LOG S: -3.12
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6