4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 852719
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-24-21-8-3-2-7-19(21)20(11-22(24)27)23(28)26-14-17-9-10-18(15-26)25(13-17)12-16-5-4-6-16/h2-3,7-8,11,16-18H,4-6,9-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: NTKNRNANHZSHPZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylquinolin-2-one
• 别名: 4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1175723
• LogD (pH = 7.4): 0.2538303
• Log P: 2.2350569
• 摩尔折射率: 110.4244 cm^3
• 极化性: 42.474163 Å^3
• 极化表面积: 43.86 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: 2.81
• LOG S: -4.37
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3