8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 742898
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C17H23ClN4O4/c1-20(2)7-8-22-11-17(26-16(22)25)3-5-21(6-4-17)15(24)12-9-13(18)14(23)19-10-12/h9-10H,3-8,11H2,1-2H3,(H,19,23)
• InChIKey: SKKOSLQJETUUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.309193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4524245
• LogD (pH = 7.4): -1.7012995
• Log P: -0.8792907
• 摩尔折射率: 97.737 cm^3
• 极化性: 37.183464 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.54
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4