8-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316724
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(n(c2=O)C)C)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-14-4-5-15(17(25)20(14)2)18(26)22-9-3-7-19(13-22)8-6-16(24)21(12-19)10-11-23/h4-5,23H,3,6-13H2,1-2H3
• InChIKey: GPUZSSFBJSAJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-(2-hydroxyethyl)-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): -0.9793894
• LogD (pH = 7.4): -0.97938794
• Log P: -0.97938794
• 摩尔折射率: 99.7514 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.44
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3