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

• ChemBase编号: 775160
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-13(24)22-9-14-7-8-15(11-22)23(10-14)20(26)17-12-21(2)18-6-4-3-5-16(18)19(17)25/h3-6,12,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZAJLAYLBXZCVKS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65761024
• LogD (pH = 7.4): 0.65761495
• Log P: 0.657615
• 摩尔折射率: 99.0861 cm^3
• 极化性: 37.30015 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.32
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1