(1S,6R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 722582
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1nc3ccccc3nc1C)N2
• InChI: InChI=1S/C17H20N4O/c1-11-16(20-15-5-3-2-4-14(15)18-11)10-21-9-13-7-6-12(19-13)8-17(21)22/h2-5,12-13,19H,6-10H2,1H3/t12-,13+/m1/s1
• InChIKey: HRTMOUZHGHZIQO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.446142
• LogD (pH = 7.4): -1.8522521
• Log P: 0.7794815
• 摩尔折射率: 82.0797 cm^3
• 极化性: 33.833405 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2