N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)prop-2-ene-1-sulfonamide

• ChemBase编号: 447851
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(c(cc2)C)C)CC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H26N2O2S/c1-4-9-22(20,21)18-11-17-7-8-19(13-17)12-16-6-5-14(2)15(3)10-16/h4-6,10,17-18H,1,7-9,11-13H2,2-3H3
• InChIKey: YAYOUFJJNVBYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)prop-2-ene-1-sulfonamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)prop-2-ene-1-sulfonamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}prop-2-ene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.193848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44790503
• LogD (pH = 7.4): 1.3070766
• Log P: 2.4075763
• 摩尔折射率: 92.5144 cm^3
• 极化性: 36.29239 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6