1-methyl-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 863664
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C23H27N3O3/c1-15(2)10-11-26-17-9-8-16(22(26)28)13-25(14-17)23(29)19-12-21(27)24(3)20-7-5-4-6-18(19)20/h4-7,10,12,16-17H,8-9,11,13-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PTXYWZJZNVULCH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinolin-2-one
• 别名: 1-methyl-4-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7116197
• LogD (pH = 7.4): 1.7116209
• Log P: 1.7116209
• 摩尔折射率: 112.6728 cm^3
• 极化性: 42.646164 Å^3
• 极化表面积: 60.93 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: 2.31
• LOG S: -4.04
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3