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

• ChemBase编号: 337288
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)c1ccccc1OC)CC(C)C
• InChI: InChI=1S/C25H35N5O4/c1-19(2)16-28-23(31)25(29(24(28)32)13-14-33-3)9-11-27(12-10-25)17-20-15-26-30(18-20)21-7-5-6-8-22(21)34-4/h5-8,15,18-19H,9-14,16-17H2,1-4H3
• InChIKey: MYZORZDHZZQSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(2-methoxyethyl)-8-{[1-(2-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40298533
• LogD (pH = 7.4): 1.3650593
• Log P: 2.102033
• 摩尔折射率: 130.5556 cm^3
• 极化性: 50.734066 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.55
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6