N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 818947
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N(CC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-14-6-5-9-16(12-14)22(26(2,24)25)13-19(23)21-18-11-10-17(18)20-15-7-3-4-8-15/h5-6,9,12,15,17-18,20H,3-4,7-8,10-11,13H2,1-2H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: OSNKJUCLCUAGBL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N~1~-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.796255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7176214
• LogD (pH = 7.4): -0.91734886
• Log P: 1.4938293
• 摩尔折射率: 101.5016 cm^3
• 极化性: 40.781418 Å^3
• 极化表面积: 78.51 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: 1.5
• LOG S: -3.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6