3-benzyl-1-methyl-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 707849
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-27-24(32)29(18-20-8-4-2-5-9-20)23(31)25(27)12-14-28(15-13-25)17-21-16-26-30(19-21)22-10-6-3-7-11-22/h2-11,16,19H,12-15,17-18H2,1H3
• InChIKey: CSIHKHNOTZARHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-[(1-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20196125
• LogD (pH = 7.4): 1.9751132
• Log P: 2.7868497
• 摩尔折射率: 123.9173 cm^3
• 极化性: 47.89782 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.79
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5