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

• ChemBase编号: 653343
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(C(=O)N)cccn1)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H26N6O2/c1-15-11-25-16(12-24-15)13-27-14-21(5-4-18(27)28)6-9-26(10-7-21)20-17(19(22)29)3-2-8-23-20/h2-3,8,11-12H,4-7,9-10,13-14H2,1H3,(H2,22,29)
• InChIKey: WNDGXJBMSHKHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45461568
• LogD (pH = 7.4): -0.30704886
• Log P: -0.30477127
• 摩尔折射率: 109.2518 cm^3
• 极化性: 41.163506 Å^3
• 极化表面积: 105.31 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.15
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4