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

• ChemBase编号: 780122
• 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)NCCCC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCCCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H31N5O2/c1-3-4-9-21-19(27)24-10-7-20(8-11-24)6-5-18(26)25(15-20)14-17-13-22-16(2)12-23-17/h12-13H,3-11,14-15H2,1-2H3,(H,21,27)
• InChIKey: KYLMTGRWSMCDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-butyl-2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-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: 15.176337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017591579
• LogD (pH = 7.4): 0.017606815
• Log P: 0.017607015
• 摩尔折射率: 103.2365 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.95
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5