9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 439210
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2[nH]cc(c(=O)c2C)C)CCC1=O
• InChI: InChI=1S/C21H33N3O3/c1-16-13-22-18(17(2)20(16)26)14-23-10-7-21(8-11-23)6-5-19(25)24(15-21)9-4-12-27-3/h13H,4-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: RGZOTGMGHJQOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.837925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5595119
• LogD (pH = 7.4): 0.19317883
• Log P: 0.8262895
• 摩尔折射率: 108.4912 cm^3
• 极化性: 41.376625 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.04
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6