N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-ethanesulfonamidobenzamide

• ChemBase编号: 743973
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-2-25(23,24)21-15-9-7-13(8-10-15)18(22)20-17-12-11-16(17)19-14-5-3-4-6-14/h7-10,14,16-17,19,21H,2-6,11-12H2,1H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: CWYOKNXWYUBQFO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-ethanesulfonamidobenzamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-ethanesulfonamidobenzamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-4-[(ethylsulfonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.125734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7549983
• LogD (pH = 7.4): -0.8488831
• Log P: 0.6651133
• 摩尔折射率: 97.6077 cm^3
• 极化性: 38.804474 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6