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

• ChemBase编号: 512914
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CC(=O)N)C
• InChI: InChI=1S/C20H32N6O3/c1-14(2)5-8-26-19(29)25(13-17(21)27)18(28)20(26)6-9-24(10-7-20)12-16-11-23(4)22-15(16)3/h11,14H,5-10,12-13H2,1-4H3,(H2,21,27)
• InChIKey: MGKLPEXWYZJFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.873534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8872204
• LogD (pH = 7.4): -1.1146096
• Log P: -0.18225291
• 摩尔折射率: 120.7669 cm^3
• 极化性: 42.025635 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: 0.47
• LOG S: -2.51
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 6