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

• ChemBase编号: 635708
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(cc3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H22N4O/c27-22-17-8-10-19(26(22)14-18-6-3-4-12-23-18)15-25(13-17)21-11-9-16-5-1-2-7-20(16)24-21/h1-7,9,11-12,17,19H,8,10,13-15H2/t17-,19+/m0/s1
• InChIKey: DMBXUQBHVZMDNF-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7244432
• LogD (pH = 7.4): 3.1694882
• Log P: 3.1793442
• 摩尔折射率: 104.1996 cm^3
• 极化性: 41.274708 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3