(1R,2S,9R)-11-(quinoxaline-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 455983
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C20H22N4O2/c25-18-6-2-5-17-14-9-13(11-24(17)18)10-23(12-14)20(26)15-3-1-4-16-19(15)22-8-7-21-16/h1,3-4,7-8,13-14,17H,2,5-6,9-12H2/t13?,14?,17-/m0/s1
• InChIKey: MVBGRVGEFWHQBV-KVULBXGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(quinoxaline-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(quinoxaline-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(quinoxalin-5-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57269126
• LogD (pH = 7.4): 0.5726954
• Log P: 0.57269543
• 摩尔折射率: 95.9704 cm^3
• 极化性: 38.171562 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.95
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1