4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 545725
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CC2)CN)cc1)NC
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C13H21N3O2S/c1-15-19(17,18)13-4-2-11(3-5-13)9-16-7-6-12(8-14)10-16/h2-5,12,15H,6-10,14H2,1H3
• InChIKey: BRZQISBQRQIZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.882256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8709636
• LogD (pH = 7.4): -2.829174
• Log P: -0.5323651
• 摩尔折射率: 77.1553 cm^3
• 极化性: 30.810669 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -0.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4