N-({1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 526651
• 分子式: C15H24N2O4S
• 平均质量: 328.42706
• 单一同位素质量: 328.14567826
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(cc(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(CN2CCC(C2)CNS(=O)(=O)C)cc(c1)OC
• InChI: InChI=1S/C15H24N2O4S/c1-20-14-6-13(7-15(8-14)21-2)11-17-5-4-12(10-17)9-16-22(3,18)19/h6-8,12,16H,4-5,9-11H2,1-3H3
• InChIKey: LSRMDEFXEQPTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(3,5-dimethoxybenzyl)pyrrolidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.295494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0825844
• LogD (pH = 7.4): -0.35490546
• Log P: 0.18195207
• 摩尔折射率: 86.0719 cm^3
• 极化性: 34.383743 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6