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

• ChemBase编号: 586279
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H27N3O3/c1-22-19-6-4-3-5-17(19)18(11-20(22)25)21(26)24-13-15-7-8-16(14-24)23(12-15)9-10-27-2/h3-6,11,15-16H,7-10,12-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: QXNWNLMMIXDWNP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8109381
• LogD (pH = 7.4): -0.04387636
• Log P: 0.9629353
• 摩尔折射率: 104.9249 cm^3
• 极化性: 40.214367 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4