7-(3-hydroxypyridine-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 329348
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1ncccc1O)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C14H17N3O4/c1-16-8-14(21-13(16)20)5-3-7-17(9-14)12(19)11-10(18)4-2-6-15-11/h2,4,6,18H,3,5,7-9H2,1H3
• InChIKey: PBMZXLXUTBTBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-hydroxypyridine-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(3-hydroxypyridine-2-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(3-hydroxy-2-pyridinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.520902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8644145
• LogD (pH = 7.4): 0.6309584
• Log P: 0.86848915
• 摩尔折射率: 73.4275 cm^3
• 极化性: 28.161694 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.88
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 1