2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 468150
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C18H25N3O4/c1-2-14-10-13(11-15(23)19-14)16(24)21-7-5-18(12-21)4-3-6-20(8-9-22)17(18)25/h10-11,22H,2-9,12H2,1H3,(H,19,23)
• InChIKey: WPJCUAQMSUSLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.937911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9212756
• LogD (pH = 7.4): -0.9213841
• Log P: -0.9212726
• 摩尔折射率: 94.9084 cm^3
• 极化性: 35.51499 Å^3
• 极化表面积: 89.95 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: -0.91
• LOG S: -2.27
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4