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

• ChemBase编号: 364086
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1ccccc1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O3/c1-29-25(33)27(31(26(29)34)15-12-21-8-10-24(35-2)11-9-21)13-16-30(17-14-27)19-22-18-28-32(20-22)23-6-4-3-5-7-23/h3-11,18,20H,12-17,19H2,1-2H3
• InChIKey: JSWAKGXGHQPJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36364233
• LogD (pH = 7.4): 2.135336
• Log P: 2.9178395
• 摩尔折射率: 135.1355 cm^3
• 极化性: 52.255676 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.85
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6