N-ethyl-8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 721816
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H27N5O2/c1-3-19-17(25)22-8-4-6-18(12-22)7-5-16(24)23(13-18)11-15-10-20-14(2)9-21-15/h9-10H,3-8,11-13H2,1-2H3,(H,19,25)
• InChIKey: XSTZDKNBDCBHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-ethyl-8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-ethyl-8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.945014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7935923
• LogD (pH = 7.4): -0.7935768
• Log P: -0.7935766
• 摩尔折射率: 93.9575 cm^3
• 极化性: 36.361336 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: 0.27
• LOG S: -3.26
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3