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

• ChemBase编号: 742297
• 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)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-26-17(2)9-12-21(23(26)28)22(27)25-15-19-10-11-20(16-25)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-/m1/s1
• InChIKey: CKDOLWNYQXOYOO-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7758131
• LogD (pH = 7.4): 0.9581821
• 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