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

• ChemBase编号: 351316
• 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)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-15-5-8-21-19(9-15)20(10-22(27)24-21)23(28)26-13-17-6-7-18(14-26)25(12-17)11-16-3-2-4-16/h5,8-10,16-18H,2-4,6-7,11-14H2,1H3,(H,24,27)/t17-,18-/m1/s1
• InChIKey: FTFAAFJIRKMJDO-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]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46914843
• LogD (pH = 7.4): 0.90009415
• Log P: 2.884412
• 摩尔折射率: 112.3497 cm^3
• 极化性: 42.397026 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.98
• LOG S: -4.51
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3