5-fluoro-1,3-dimethyl-N-[(1s,4s)-4-aminocyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 456094
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C17H22FN3O/c1-10-14-9-11(18)3-8-15(14)21(2)16(10)17(22)20-13-6-4-12(19)5-7-13/h3,8-9,12-13H,4-7,19H2,1-2H3,(H,20,22)/t12-,13+
• InChIKey: MSPBUHYXLFDUFW-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-N-[(1s,4s)-4-aminocyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-1,3-dimethyl-N-[(1s,4s)-4-aminocyclohexyl]indole-2-carboxamide
• 别名: N-(cis-4-aminocyclohexyl)-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.65485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.77099603
• LogD (pH = 7.4): -0.31772706
• Log P: 2.2517948
• 摩尔折射率: 85.4926 cm^3
• 极化性: 33.39008 Å^3
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.97
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 2