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

• ChemBase编号: 601816
• 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(c1nc(C(=O)O)ccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C21H25N5O3/c1-15-11-23-16(12-22-15)13-26-14-21(6-5-19(26)27)7-9-25(10-8-21)18-4-2-3-17(24-18)20(28)29/h2-4,11-12H,5-10,13-14H2,1H3,(H,28,29)
• InChIKey: GWSNRVZMOXZYOO-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-2-carboxylic acid
• IUPAC传统名: 6-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• 别名: 6-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8118877
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.157875
• LogD (pH = 7.4): -1.7029661
• Log P: -1.1429507
• 摩尔折射率: 107.0576 cm^3
• 极化性: 40.67523 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: 0.02
• LOG S: -3.41
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4