2-(2-hydroxyethyl)-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682818
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cnccc2C)CCC1=O
• InChI: InChI=1S/C18H25N3O3/c1-14-3-7-19-12-15(14)17(24)20-8-5-18(6-9-20)4-2-16(23)21(13-18)10-11-22/h3,7,12,22H,2,4-6,8-11,13H2,1H3
• InChIKey: XPIYGKYSPDLFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(4-methylpyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28508058
• LogD (pH = 7.4): -0.23919709
• Log P: -0.23857147
• 摩尔折射率: 91.2685 cm^3
• 极化性: 34.68442 Å^3
• 极化表面积: 73.74 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: -0.7
• LOG S: -2.33
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3