3-chloro-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 429909
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C14H17ClN2O3/c15-11-8-10(9-16-12(11)18)13(19)17-5-3-14(4-6-17)2-1-7-20-14/h8-9H,1-7H2,(H,16,18)
• InChIKey: RWTBYAUFQPAZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.043792605
• LogD (pH = 7.4): 0.03837969
• Log P: 0.043863215
• 摩尔折射率: 76.3575 cm^3
• 极化性: 28.882572 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.1
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1