N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 445758
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-22-12-15(14-8-4-5-9-18(14)22)19(23)21-17-11-10-16(17)20-13-6-2-3-7-13/h4-5,8-9,12-13,16-17,20H,2-3,6-7,10-11H2,1H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: KDLXWKSVLBCCFW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-methylindole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1-methyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.246216
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.32579225
• LogD (pH = 7.4): 0.47480568
• Log P: 2.8856304
• 摩尔折射率: 92.0353 cm^3
• 极化性: 36.80174 Å^3
• 极化表面积: 46.06 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: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.46
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 4