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

• ChemBase编号: 636629
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(Cc2c(c(=O)c(c[nH]2)C)C)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-12-21-17(16(2)18(15)24)13-22-10-7-20(14-22)6-4-8-23(19(20)25)9-5-11-26-3/h12H,4-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: WYMNREBITSYBDD-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-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7-(3-methoxypropyl)-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): -2.027729
• LogD (pH = 7.4): -0.28728983
• Log P: 0.8936552
• 摩尔折射率: 103.942 cm^3
• 极化性: 39.537148 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: 1.19
• LOG S: -2.85
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6