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

• ChemBase编号: 612972
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H23N3O3/c1-13(24)22-10-14-7-8-16(12-22)23(11-14)20(26)17-9-15-5-3-4-6-18(15)21(2)19(17)25/h3-6,9,14,16H,7-8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: GCAMCXZSBFQGDA-GOEBONIOSA-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-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylquinolin-2-one
• 别名: 3-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33296025
• LogD (pH = 7.4): 0.33296108
• Log P: 0.33296108
• 摩尔折射率: 98.2277 cm^3
• 极化性: 37.378784 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: 0.76
• LOG S: -2.43
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 1