8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 865195
• 分子式: C24H34N6O3
• 平均质量: 454.56516
• 单一同位素质量: 454.26923898
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CCCc1cccnc1
• InChI: InChI=1S/C24H34N6O3/c1-19-21(17-26-27(19)2)18-28-12-8-24(9-13-28)22(31)29(23(32)30(24)14-15-33-3)11-5-7-20-6-4-10-25-16-20/h4,6,10,16-17H,5,7-9,11-15,18H2,1-3H3
• InChIKey: PZCPMEBCHVHGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0254848
• LogD (pH = 7.4): -0.16336022
• Log P: 0.7970345
• 摩尔折射率: 137.8513 cm^3
• 极化性: 48.3335 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.08
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8