(1S,5R)-N-(1H-indazol-7-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 625796
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)Nc2c3[nH]ncc3ccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C18H24N4O/c1-17(2)7-13-8-18(3,10-17)11-22(13)16(23)20-14-6-4-5-12-9-19-21-15(12)14/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,19,21)(H,20,23)/t13-,18-/m1/s1
• InChIKey: KLQIKEVVEHGDKO-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(1H-indazol-7-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(1H-indazol-7-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-N-1H-indazol-7-yl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.484739
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8590033
• LogD (pH = 7.4): 2.858685
• Log P: 2.8590336
• 摩尔折射率: 91.9812 cm^3
• 极化性: 35.778378 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1