9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 635359
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1)C
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2[nH]cc(c(=O)c2C)C)CCC1=O
• InChI: InChI=1S/C19H29N3O3/c1-14-11-20-16(15(2)18(14)25)12-21-7-5-19(6-8-21)4-3-17(24)22(13-19)9-10-23/h11,23H,3-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: IZONPIATSYVQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.830027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.262598
• LogD (pH = 7.4): -0.5099074
• Log P: 0.12320324
• 摩尔折射率: 98.8746 cm^3
• 极化性: 37.626698 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.1
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4