4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(pyridin-4-yl)quinoline

• ChemBase编号: 608706
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C23H24N4O/c1-26-13-16-6-7-18(26)15-27(14-16)23(28)20-12-22(17-8-10-24-11-9-17)25-21-5-3-2-4-19(20)21/h2-5,8-12,16,18H,6-7,13-15H2,1H3/t16-,18-/m1/s1
• InChIKey: SJXBOTMIEQPSCW-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(pyridin-4-yl)quinoline
• IUPAC传统名: 4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(pyridin-4-yl)quinoline
• 别名: 4-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-(4-pyridinyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17139663
• LogD (pH = 7.4): 1.6086919
• Log P: 2.661502
• 摩尔折射率: 109.3299 cm^3
• 极化性: 44.713352 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.67
• LOG S: -3.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2