7-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 621802
• 分子式: C14H14F3N3O4
• 平均质量: 345.2738696
• 单一同位素质量: 345.0936406
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O4/c15-14(16,17)9-3-2-8(10(21)19-9)11(22)20-5-1-4-13(7-20)6-18-12(23)24-13/h2-3H,1,4-7H2,(H,18,23)(H,19,21)
• InChIKey: UKBYJUKBVAYQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.641073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.117088
• LogD (pH = 7.4): 2.1146708
• Log P: 2.117119
• 摩尔折射率: 74.818 cm^3
• 极化性: 27.731073 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.61
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2