8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 363191
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CC(C)C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)6-9-26-20(28)25(13-17(3)4)19(27)21(26)7-10-24(11-8-21)15-18-12-22-23(5)14-18/h12,14,16-17H,6-11,13,15H2,1-5H3
• InChIKey: GSNZIFICMBUPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(3-methylbutyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26351178
• LogD (pH = 7.4): 1.5060728
• Log P: 2.2596395
• 摩尔折射率: 122.0128 cm^3
• 极化性: 42.69321 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.45
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5