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

• ChemBase编号: 706817
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1cccnc1)C
• InChI: InChI=1S/C23H32N6O2/c1-18(2)6-10-29-22(31)28(17-19-5-4-9-24-13-19)21(30)23(29)7-11-27(12-8-23)16-20-14-25-26(3)15-20/h4-5,9,13-15,18H,6-8,10-12,16-17H2,1-3H3
• InChIKey: LVFGFCCKOZZWJA-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-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0727464
• LogD (pH = 7.4): 0.7675692
• Log P: 1.5221369
• 摩尔折射率: 130.7243 cm^3
• 极化性: 45.862415 Å^3
• 极化表面积: 74.57 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: 0
• Log P: 1.2
• LOG S: -3.27
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6