4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 683236
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCC1(CCNC1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)CNCC1(O)CNCC1)C
• InChI: InChI=1S/C14H23N3O3S/c1-17(2)21(19,20)13-5-3-12(4-6-13)9-16-11-14(18)7-8-15-10-14/h3-6,15-16,18H,7-11H2,1-2H3
• InChIKey: DXGFPWCHVDVMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)-N,N-dimethylbenzenesulfonamide
• 别名: 4-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}methyl)-N,N-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 14.024589
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.822126
• LogD (pH = 7.4): -3.901241
• Log P: -0.5975573
• 摩尔折射率: 82.7302 cm^3
• 极化性: 33.28415 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -0.08
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5