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

• ChemBase编号: 431832
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCn2c(C)cccc2=O)CCC1=O
• InChI: InChI=1S/C20H29N3O4/c1-16-4-2-5-19(27)23(16)11-7-18(26)21-10-3-8-20(14-21)9-6-17(25)22(15-20)12-13-24/h2,4-5,24H,3,6-15H2,1H3
• InChIKey: IHULMVSSRWURLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-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-(2-hydroxyethyl)-8-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-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

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85163546
• LogD (pH = 7.4): -0.851635
• Log P: -0.851635
• 摩尔折射率: 104.4611 cm^3
• 极化性: 39.181156 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: -0.08
• LOG S: -3.18
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 5