N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzenesulfonamide

• ChemBase编号: 515882
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(O)ccc2)CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N2O3S/c21-17-6-4-5-15(11-17)13-20-10-9-16(14-20)12-19-24(22,23)18-7-2-1-3-8-18/h1-8,11,16,19,21H,9-10,12-14H2
• InChIKey: PUXFCXBQCDULRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzenesulfonamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.3605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08188542
• LogD (pH = 7.4): 1.79415
• Log P: 2.1180778
• 摩尔折射率: 95.2754 cm^3
• 极化性: 37.641026 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -1.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5