N-[(1R,3R)-3-aminocyclopentyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 849789
• 分子式: C10H15N3O3S2
• 平均质量: 289.3744
• 单一同位素质量: 289.05548336
• SMILES: c1(c(C(=O)N[C@H]2C[C@H](N)CC2)scc1)S(=O)(=O)N
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C10H15N3O3S2/c11-6-1-2-7(5-6)13-10(14)9-8(3-4-17-9)18(12,15)16/h3-4,6-7H,1-2,5,11H2,(H,13,14)(H2,12,15,16)/t6-,7-/m1/s1
• InChIKey: WWPXRZFPTMOYAO-RNFRBKRXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(aminosulfonyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.941183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.64462
• LogD (pH = 7.4): -2.8184495
• Log P: -1.5985094
• 摩尔折射率: 68.7775 cm^3
• 极化性: 27.272066 Å^3
• 极化表面积: 115.28 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: -1.39
• LOG S: -1.43
• 极化表面积: 115.28 Å^2
• 可自由旋转的化学键: 3