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

• ChemBase编号: 724773
• 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(Cc1c(n[nH]c1)c1ccccc1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C27H31N5O3/c1-30-25(33)27(32(26(30)34)15-12-20-8-10-23(35-2)11-9-20)13-16-31(17-14-27)19-22-18-28-29-24(22)21-6-4-3-5-7-21/h3-11,18H,12-17,19H2,1-2H3,(H,28,29)
• InChIKey: LTMJUDFUTKONON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.475458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11727955
• LogD (pH = 7.4): 1.8107617
• Log P: 3.1692808
• 摩尔折射率: 135.2254 cm^3
• 极化性: 52.936756 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.7
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6