(1S,6R)-9-(isoquinoline-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 536922
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H17N3O2/c21-16-8-12-4-5-13(10-19-16)20(12)17(22)15-3-1-2-11-9-18-7-6-14(11)15/h1-3,6-7,9,12-13H,4-5,8,10H2,(H,19,21)/t12-,13+/m1/s1
• InChIKey: WFEFUHFTWBLDGP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(isoquinoline-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(isoquinoline-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(isoquinolin-5-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.163599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5135404
• LogD (pH = 7.4): 0.5283853
• Log P: 0.52857876
• 摩尔折射率: 81.6384 cm^3
• 极化性: 32.411068 Å^3
• 极化表面积: 62.3 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: 0.49
• LOG S: -1.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1