2-ethyl-8-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 689482
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCn2c(C)cccc2=O)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-3-21-14-20(11-8-17(21)24)10-5-12-22(15-20)18(25)9-13-23-16(2)6-4-7-19(23)26/h4,6-7H,3,5,8-15H2,1-2H3
• InChIKey: DXOTVWNXMQGEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19527447
• LogD (pH = 7.4): 0.195275
• Log P: 0.195275
• 摩尔折射率: 102.9174 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4