2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}pyridine-3-carboxamide

• ChemBase编号: 827713
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(C(=O)N)cccn1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)c1ncccc1C(=O)N
• InChI: InChI=1S/C15H20N4O3/c1-18-10-15(22-14(18)21)5-3-8-19(9-6-15)13-11(12(16)20)4-2-7-17-13/h2,4,7H,3,5-6,8-10H2,1H3,(H2,16,20)
• InChIKey: PIVJNANYTLTNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}pyridine-3-carboxamide
• 别名: 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.301672
• LogD (pH = 7.4): 0.44903913
• Log P: 0.4513131
• 摩尔折射率: 81.6327 cm^3
• 极化性: 30.489538 Å^3
• 极化表面积: 88.76 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.9
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 2