6-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid

• ChemBase编号: 484408
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C21H25N5O3/c1-15-10-23-17(12-22-15)13-26-14-21(5-4-19(26)27)6-8-25(9-7-21)18-3-2-16(11-24-18)20(28)29/h2-3,10-12H,4-9,13-14H2,1H3,(H,28,29)
• InChIKey: VAWNQLYHZQSFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• 别名: 6-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.0274704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2137499
• LogD (pH = 7.4): -2.1685712
• Log P: -1.1601087
• 摩尔折射率: 107.4296 cm^3
• 极化性: 40.668648 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.49
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4