N-({1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 510448
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(ccc2C)cccc3)CC1)C
• Canonical SMILES: Cc1ccc2c(c1CN1CCC(C1)CNS(=O)(=O)C)cccc2
• InChI: InChI=1S/C18H24N2O2S/c1-14-7-8-16-5-3-4-6-17(16)18(14)13-20-10-9-15(12-20)11-19-23(2,21)22/h3-8,15,19H,9-13H2,1-2H3
• InChIKey: WIDNUWRABMXIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2-methyl-1-naphthyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.305556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2770134
• LogD (pH = 7.4): 0.22932573
• Log P: 2.0001926
• 摩尔折射率: 94.6369 cm^3
• 极化性: 38.605644 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4