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

• ChemBase编号: 642215
• 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(Cc1c(nn(c1)C)C)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CCCc1cccnc1
• InChI: InChI=1S/C23H32N6O2/c1-4-29-22(31)28(12-6-8-19-7-5-11-24-15-19)21(30)23(29)9-13-27(14-10-23)17-20-16-26(3)25-18(20)2/h5,7,11,15-16H,4,6,8-10,12-14,17H2,1-3H3
• InChIKey: PWGJFMIUZLIEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-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-ethyl-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-ethyl-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): -1.6647962
• LogD (pH = 7.4): 0.1989388
• Log P: 1.1326268
• 摩尔折射率: 130.9982 cm^3
• 极化性: 45.785336 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: 0.67
• LOG S: -3.74
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6