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

• ChemBase编号: 699408
• 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)c1c(OC)cccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-29-26(34)31(15-12-21-8-4-3-5-9-21)25(33)27(29)13-16-30(17-14-27)19-22-18-28-32(20-22)23-10-6-7-11-24(23)35-2/h3-11,18,20H,12-17,19H2,1-2H3
• InChIKey: MGCONZGMXAYYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(2-phenylethyl)-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): 0.38260958
• LogD (pH = 7.4): 2.153085
• Log P: 2.9178395
• 摩尔折射率: 135.1355 cm^3
• 极化性: 52.260868 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: 3.22
• LOG S: -5.32
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6