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

• ChemBase编号: 386799
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-28-25(33)30(15-12-21-8-4-2-5-9-21)24(32)26(28)13-16-29(17-14-26)19-22-18-27-31(20-22)23-10-6-3-7-11-23/h2-11,18,20H,12-17,19H2,1H3
• InChIKey: BFQZXZROENCOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-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): 0.49062234
• LogD (pH = 7.4): 2.2637742
• Log P: 3.075511
• 摩尔折射率: 128.6723 cm^3
• 极化性: 49.74323 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.4
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6