2-{8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 473942
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CC(=O)N)C
• InChI: InChI=1S/C19H30N6O3/c1-14(2)4-7-25-18(28)24(13-16(20)26)17(27)19(25)5-8-23(9-6-19)12-15-10-21-22(3)11-15/h10-11,14H,4-9,12-13H2,1-3H3,(H2,20,26)
• InChIKey: VMKSICMZKQQTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-{1-(3-methylbutyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.876238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.836774
• LogD (pH = 7.4): -1.0671896
• Log P: -0.31362307
• 摩尔折射率: 116.1754 cm^3
• 极化性: 40.27019 Å^3
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.07
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 6