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

• ChemBase编号: 425403
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NC(CC)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC(NC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-4-15(2)23-19(27)24-9-7-20(8-10-24)6-5-18(26)25(14-20)13-17-12-21-16(3)11-22-17/h11-12,15H,4-10,13-14H2,1-3H3,(H,23,27)
• InChIKey: SOILUYQVZWARQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01040219
• LogD (pH = 7.4): -0.010386829
• Log P: -0.010386625
• 摩尔折射率: 103.0543 cm^3
• 极化性: 40.033745 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4