(1S,3R)-3-amino-N-{3-[(dimethylsulfamoyl)amino]phenyl}cyclopentane-1-carboxamide

• ChemBase编号: 851764
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)[C@@H]2C[C@H](N)CC2)ccc1)N(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-18(2)22(20,21)17-13-5-3-4-12(9-13)16-14(19)10-6-7-11(15)8-10/h3-5,9-11,17H,6-8,15H2,1-2H3,(H,16,19)/t10-,11+/m0/s1
• InChIKey: UGVROSDIRSXNKT-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{3-[(dimethylsulfamoyl)amino]phenyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{3-[(dimethylsulfamoyl)amino]phenyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.8674755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2734473
• LogD (pH = 7.4): -2.8591568
• Log P: -0.72579795
• 摩尔折射率: 86.1005 cm^3
• 极化性: 33.91172 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.72
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3