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

• ChemBase编号: 671566
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: S(=O)(=O)(N1CCCC1)NCC1CN(Cc2cc(C=C)ccc2)CC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(C1)CNS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-2-16-6-5-7-17(12-16)14-20-11-8-18(15-20)13-19-24(22,23)21-9-3-4-10-21/h2,5-7,12,18-19H,1,3-4,8-11,13-15H2
• InChIKey: DMDKUOXPJMNYSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.041292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2129356
• LogD (pH = 7.4): 0.5441794
• Log P: 1.6310918
• 摩尔折射率: 98.9409 cm^3
• 极化性: 39.15879 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5