2-[(1S,5R)-3-(1H-indazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 835459
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H23N5O3/c1-22(2)16(25)11-24-13-8-7-12(18(24)26)9-23(10-13)19(27)17-14-5-3-4-6-15(14)20-21-17/h3-6,12-13H,7-11H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: HBGLLNURACMHCN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1H-indazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1H-indazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(1H-indazol-3-ylcarbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 10.196372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14379579
• LogD (pH = 7.4): -0.14446355
• Log P: -0.14378698
• 摩尔折射率: 99.8178 cm^3
• 极化性: 38.720406 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.26
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3