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

• ChemBase编号: 477441
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2C[C@H]3N(C[C@@H](C2)CC3)C)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-20-9-12-6-7-13(20)11-21(10-12)18(23)16-8-17(22)14-4-2-3-5-15(14)19-16/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,19,22)/t12-,13-/m0/s1
• InChIKey: FBXAZDXGTSLSOU-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.391518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.584937
• LogD (pH = 7.4): 1.0830554
• Log P: 1.2772276
• 摩尔折射率: 91.8111 cm^3
• 极化性: 33.92109 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.3
• LOG S: -3.44
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1