4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(pyridin-3-yl)quinoline

• ChemBase编号: 578978
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnccc1)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C22H22N4O/c27-22(26-11-9-16-7-8-17(14-26)24-16)19-12-21(15-4-3-10-23-13-15)25-20-6-2-1-5-18(19)20/h1-6,10,12-13,16-17,24H,7-9,11,14H2/t16-,17+/m1/s1
• InChIKey: XXBQXBFTCPBBJW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(pyridin-3-yl)quinoline
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(pyridin-3-yl)quinoline
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-2-pyridin-3-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9659783
• LogD (pH = 7.4): -0.6371737
• Log P: 2.2936592
• 摩尔折射率: 103.9606 cm^3
• 极化性: 42.86894 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: 1.92
• LOG S: -3.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2