2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 447696
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-17-13-24-19(14-23-17)15-27-16-22(8-7-20(27)28)9-11-26(12-10-22)21(29)25-18-5-3-2-4-6-18/h2-6,13-14H,7-12,15-16H2,1H3,(H,25,29)
• InChIKey: LBWLRUIVYLXWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7112613
• LogD (pH = 7.4): 0.7112759
• Log P: 0.7112765
• 摩尔折射率: 110.9213 cm^3
• 极化性: 42.239853 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.68
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3