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

• ChemBase编号: 817119
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H35N5O4/c1-19-21(17-27(2)26-19)18-28-13-10-25(11-14-28)23(31)29(15-16-33-3)24(32)30(25)12-9-20-5-7-22(34-4)8-6-20/h5-8,17H,9-16,18H2,1-4H3
• InChIKey: CCCZOGDBYWSKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-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): -1.3606918
• LogD (pH = 7.4): 0.41191918
• Log P: 1.3442758
• 摩尔折射率: 141.3122 cm^3
• 极化性: 49.907837 Å^3
• 极化表面积: 80.14 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: 1.45
• LOG S: -3.35
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7