(1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 499575
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1cccc2)N(C)C
• InChI: InChI=1S/C18H23N5O2/c1-21(2)18(25)22-9-12-7-8-13(11-22)23(10-12)17(24)16-14-5-3-4-6-15(14)19-20-16/h3-6,12-13H,7-11H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: JKVSIRLCXZJVCP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(1H-indazole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(1H-indazol-3-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.192792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73804784
• LogD (pH = 7.4): 0.73737496
• Log P: 0.7380571
• 摩尔折射率: 95.1857 cm^3
• 极化性: 36.790237 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.03
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1