N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase编号: 630070
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C17H24N2O2S/c1-2-14-4-3-5-15(10-14)12-19-9-8-16(13-19)11-18-22(20,21)17-6-7-17/h2-5,10,16-18H,1,6-9,11-13H2
• InChIKey: YLYMYLNGPSYWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC传统名: N-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanesulfonamide
• 别名: N-{[1-(3-vinylbenzyl)pyrrolidin-3-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.23282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77574193
• LogD (pH = 7.4): 0.99051434
• Log P: 2.0039396
• 摩尔折射率: 90.2906 cm^3
• 极化性: 35.789837 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: 1.76
• LOG S: -2.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6