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

• ChemBase编号: 792152
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)C(C)C
• InChI: InChI=1S/C24H33N5O3/c1-18(2)29-22(30)24(10-13-27(14-11-24)17-20-15-25-26(3)16-20)28(23(29)31)12-9-19-5-7-21(32-4)8-6-19/h5-8,15-16,18H,9-14,17H2,1-4H3
• InChIKey: FKLCDGNMAQYXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48988682
• LogD (pH = 7.4): 1.2796978
• Log P: 2.0332642
• 摩尔折射率: 134.8446 cm^3
• 极化性: 47.440155 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: 1.8
• LOG S: -4.52
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5