3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 753080
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C20H28N2O2/c1-4-22-13(3)9-12(2)18(20(22)24)19(23)21-10-16-14-5-6-15(8-7-14)17(16)11-21/h9,14-17H,4-8,10-11H2,1-3H3/t14-,15+,16-,17+
• InChIKey: CCPQQXOXBOVFST-WNKDZCFJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1-ethyl-4,6-dimethylpyridin-2-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-1-ethyl-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.941898
• LogD (pH = 7.4): 1.9418993
• Log P: 1.9418993
• 摩尔折射率: 96.6606 cm^3
• 极化性: 36.583397 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.15
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2