5-chloro-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]thiophene-2-sulfonamide

• ChemBase编号: 467168
• 分子式: C13H19ClN2O2S2
• 平均质量: 334.88516
• 单一同位素质量: 334.05764754
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C13H19ClN2O2S2/c14-12-7-8-13(19-12)20(17,18)16-11-6-5-10(11)15-9-3-1-2-4-9/h7-11,15-16H,1-6H2/t10-,11+/m1/s1
• InChIKey: VGYWDSADNNQELB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]thiophene-2-sulfonamide
• 别名: 5-chloro-N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.280011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.038633697
• LogD (pH = 7.4): 1.3314819
• Log P: 2.1499448
• 摩尔折射率: 79.362 cm^3
• 极化性: 32.935776 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.96
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4