2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 583781
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H28N4O2/c1-20(2)16-5-4-15(12-19-16)13-21-9-7-18(14-21)6-3-8-22(10-11-23)17(18)24/h4-5,12,23H,3,6-11,13-14H2,1-2H3
• InChIKey: AUXZZXQJWGJLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.631013
• LogD (pH = 7.4): -1.092818
• Log P: 0.66127855
• 摩尔折射率: 96.0911 cm^3
• 极化性: 36.405876 Å^3
• 极化表面积: 59.91 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: 0.44
• LOG S: -2.0
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5