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

• ChemBase编号: 403507
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CCn2c(=O)cccc2C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H29N3O4/c1-16-5-3-6-18(25)23(16)11-7-17(24)22-12-9-20(15-22)8-4-10-21(19(20)26)13-14-27-2/h3,5-6H,4,7-15H2,1-2H3
• InChIKey: RDSVWYKZZYPHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2970506
• LogD (pH = 7.4): -0.29705024
• Log P: -0.29705024
• 摩尔折射率: 104.8171 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.3
• LOG S: -3.5
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6