3-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 466714
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-14-10-15(2)23-20(26)19(14)22(28)25-12-16-8-9-18(25)13-24(11-16)21(27)17-6-4-3-5-7-17/h3-7,10,16,18H,8-9,11-13H2,1-2H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: RFKNTOBBJFVMMI-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1882204
• LogD (pH = 7.4): 1.1881336
• Log P: 1.188223
• 摩尔折射率: 108.6495 cm^3
• 极化性: 40.53965 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.41
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2