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

• ChemBase编号: 854230
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-20-10-13-7-8-14(12-20)22(11-13)19(24)16-9-18(23)21(2)17-6-4-3-5-15(16)17/h3-6,9,13-14H,7-8,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BRZOPFJJKFPYHF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8347298
• LogD (pH = 7.4): -0.07760635
• Log P: 1.0099108
• 摩尔折射率: 93.8814 cm^3
• 极化性: 35.83561 Å^3
• 极化表面积: 43.86 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: 1.35
• LOG S: -2.73
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1