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

• ChemBase编号: 732910
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H33N5O4/c1-26-17-20(16-25-26)18-27-12-9-24(10-13-27)22(30)28(14-15-32-2)23(31)29(24)11-8-19-4-6-21(33-3)7-5-19/h4-7,16-17H,8-15,18H2,1-3H3
• InChIKey: AATUJYGABQPJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -1.3102454
• LogD (pH = 7.4): 0.4593392
• Log P: 1.2129056
• 摩尔折射率: 136.7207 cm^3
• 极化性: 48.149654 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: 1.23
• LOG S: -2.88
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7