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

• ChemBase编号: 736541
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)C(C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)6-9-24-19(27)25(16(3)4)18(26)20(24)7-10-23(11-8-20)14-17-12-21-22(5)13-17/h12-13,15-16H,6-11,14H2,1-5H3
• InChIKey: GZWRIYOWUYVUFB-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -0.73443186
• LogD (pH = 7.4): 1.0351527
• Log P: 1.7887192
• 摩尔折射率: 117.436 cm^3
• 极化性: 40.854546 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.22
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4