7-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 459759
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c23-16-14(7-8-15(21-16)13-5-2-1-3-6-13)17(24)22-10-4-9-19(12-22)11-20-18(25)26-19/h1-3,5-8H,4,9-12H2,(H,20,25)(H,21,23)
• InChIKey: PNMBXMUYEJKOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.108234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40137127
• LogD (pH = 7.4): 0.4006288
• Log P: 0.40138128
• 摩尔折射率: 95.5673 cm^3
• 极化性: 36.024998 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 2