4-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 548350
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCC1(CCNC1)O)N
• Canonical SMILES: OC1(CNCCc2ccc(cc2)S(=O)(=O)N)CNCC1
• InChI: InChI=1S/C13H21N3O3S/c14-20(18,19)12-3-1-11(2-4-12)5-7-15-9-13(17)6-8-16-10-13/h1-4,15-17H,5-10H2,(H2,14,18,19)
• InChIKey: NYJVAYKJDJGYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzenesulfonamide
• 别名: 4-(2-{[(3-hydroxypyrrolidin-3-yl)methyl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217857
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -6.5366755
• LogD (pH = 7.4): -4.5011206
• Log P: -1.4237258
• 摩尔折射率: 77.6918 cm^3
• 极化性: 31.375828 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 4
• Log P: -1.47
• LOG S: 0.52
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6