8-[(1,3-dimethyl-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: 685203
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1cccnc1)C
• InChI: InChI=1S/C24H34N6O2/c1-18(2)7-11-30-23(32)29(15-20-6-5-10-25-14-20)22(31)24(30)8-12-28(13-9-24)17-21-16-27(4)26-19(21)3/h5-6,10,14,16,18H,7-9,11-13,15,17H2,1-4H3
• InChIKey: CIIMLUWEKCVVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-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: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-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): -1.1231928
• LogD (pH = 7.4): 0.72014916
• Log P: 1.6535071
• 摩尔折射率: 135.3158 cm^3
• 极化性: 47.622135 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: 1.42
• LOG S: -3.79
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6