2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 771944
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C(=O)(N1CCC2(N=C(NC2=O)CCC(C)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CC(CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H31N5O2/c1-14(2)4-5-15-19-16(24)18(20-15)6-8-22(9-7-18)17(25)23-12-10-21(3)11-13-23/h14H,4-13H2,1-3H3,(H,19,20,24)
• InChIKey: MIMWJTWNPIKMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(3-methylbutyl)-8-(4-methylpiperazine-1-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(3-methylbutyl)-8-[(4-methylpiperazin-1-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.216352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2114764
• LogD (pH = 7.4): 0.096475035
• Log P: 0.21545264
• 摩尔折射率: 97.0863 cm^3
• 极化性: 37.52158 Å^3
• 极化表面积: 68.25 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: -0.03
• LOG S: -3.03
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3