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

• ChemBase编号: 744466
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-15-9-20(25)19(10-22-15)21(26)24-13-17-7-8-18(24)14-23(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-14H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: OAYLIKDPSZYNEL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69744056
• LogD (pH = 7.4): 1.0735241
• Log P: 1.8451558
• 摩尔折射率: 103.6095 cm^3
• 极化性: 39.223934 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3