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

• ChemBase编号: 846214
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C25H36N6O2/c1-19(2)16-31-24(33)30(12-6-8-21-7-5-11-26-15-21)23(32)25(31)9-13-29(14-10-25)18-22-17-28(4)27-20(22)3/h5,7,11,15,17,19H,6,8-10,12-14,16,18H2,1-4H3
• InChIKey: WADADBYMGKFBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-3-[3-(3-pyridinyl)propyl]-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): -0.77730083
• LogD (pH = 7.4): 1.0864342
• Log P: 2.020122
• 摩尔折射率: 139.9938 cm^3
• 极化性: 49.463745 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.28
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7