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

• ChemBase编号: 620839
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-4-24-15(3)10-14(2)19(21(24)27)22(28)25-12-16-8-9-18(25)13-23(11-16)20(26)17-6-5-7-17/h10,16-18H,4-9,11-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: UWYXGBCBZAEIPR-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1388941
• LogD (pH = 7.4): 1.1388974
• Log P: 1.1388974
• 摩尔折射率: 109.6245 cm^3
• 极化性: 41.48878 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3