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

• ChemBase编号: 393065
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)15-8-6-13(7-9-15)12-18(21)20-17-11-10-16(17)19-14-4-2-3-5-14/h6-9,14,16-17,19H,2-5,10-12H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: JSKPWXWZWZPDDN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(4-methanesulfonylphenyl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(4-methanesulfonylphenyl)acetamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-[4-(methylsulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.066988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8277857
• LogD (pH = 7.4): -1.0275275
• Log P: 1.3836662
• 摩尔折射率: 94.1071 cm^3
• 极化性: 37.841717 Å^3
• 极化表面积: 75.27 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: 2
• Log P: -0.04
• LOG S: -3.03
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6