3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 837194
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-25-17(2)9-12-21(22(25)27)23(28)26-15-19-10-11-20(26)16-24(14-19)13-18-7-5-4-6-8-18/h4-9,12,19-20H,3,10-11,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GIKXEKQTVJFRSL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91460025
• LogD (pH = 7.4): 0.76291054
• Log P: 2.16875
• 摩尔折射率: 113.6837 cm^3
• 极化性: 42.909714 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.83
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4