9-(3-hydroxypyridine-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316519
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: C(=O)(c1ncccc1O)N1CCC2(OCC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1COC2(CN1C)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C15H19N3O4/c1-17-10-15(22-9-12(17)20)4-7-18(8-5-15)14(21)13-11(19)3-2-6-16-13/h2-3,6,19H,4-5,7-10H2,1H3
• InChIKey: YLKIJMBLGAMBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxypyridine-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxypyridine-2-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-hydroxypyridin-2-yl)carbonyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.5232267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3863803
• LogD (pH = 7.4): -0.6188983
• Log P: -0.38232648
• 摩尔折射率: 78.4781 cm^3
• 极化性: 29.987494 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: -0.09
• LOG S: -2.66
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 1