3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 723388
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CC3(CN(CC(C)(C)C)CCC3)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-11-17(18(25)22-16(15)2)19(26)24-10-8-21(14-24)7-6-9-23(13-21)12-20(3,4)5/h11H,6-10,12-14H2,1-5H3,(H,22,25)
• InChIKey: SMSOZIMAGARJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.021665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.554001
• LogD (pH = 7.4): -0.3719002
• Log P: 1.6630415
• 摩尔折射率: 106.7602 cm^3
• 极化性: 40.680706 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: 2.19
• LOG S: -3.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3