(1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 850804
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4c(ncc3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c28-22-16-8-9-18(27(22)14-17-5-3-4-11-24-17)15-26(13-16)23(29)20-10-12-25-21-7-2-1-6-19(20)21/h1-7,10-12,16,18H,8-9,13-15H2/t16-,18+/m0/s1
• InChIKey: QTHYHFFZTPNACQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(4-quinolinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7563379
• LogD (pH = 7.4): 1.7745975
• Log P: 1.7748352
• 摩尔折射率: 108.3293 cm^3
• 极化性: 42.957615 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 0.46
• LOG S: -1.11
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4