2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 368455
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2c(c(=O)c(c[nH]2)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-11-20-16(15(2)17(14)23)12-21-8-6-19(13-21)5-4-7-22(18(19)24)9-10-25-3/h11H,4-10,12-13H2,1-3H3,(H,20,23)
• InChIKey: QIACIORYZYBWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.837913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0876882
• LogD (pH = 7.4): -0.34724915
• Log P: 0.8336954
• 摩尔折射率: 99.0766 cm^3
• 极化性: 37.69831 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.57
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5