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

• ChemBase编号: 524008
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1c(=O)cccc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCn2ccccc2=O)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c23-13-12-22-15-19(8-5-17(22)25)7-3-10-21(14-19)18(26)6-11-20-9-2-1-4-16(20)24/h1-2,4,9,23H,3,5-8,10-15H2
• InChIKey: VZQWVSWDVBTAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0537082
• LogD (pH = 7.4): -1.0537077
• Log P: -1.0537077
• 摩尔折射率: 98.642 cm^3
• 极化性: 37.347496 Å^3
• 极化表面积: 81.16 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: -0.67
• LOG S: -2.57
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 5