(1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 558479
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(nc3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-21-15-8-9-17(26(21)13-16-5-3-4-10-22-16)14-25(12-15)20-11-23-18-6-1-2-7-19(18)24-20/h1-7,10-11,15,17H,8-9,12-14H2/t15-,17+/m0/s1
• InChIKey: IBHQLXNGGZRWFM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoxalin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(2-quinoxalinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3289988
• LogD (pH = 7.4): 2.347284
• Log P: 2.347522
• 摩尔折射率: 101.6707 cm^3
• 极化性: 40.371185 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.47
• LOG S: -0.92
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3