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

• ChemBase编号: 642351
• 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(Cc1c(nn(c1)CC)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H35N5O4/c1-5-28-18-21(19(2)26-28)17-27-11-9-25(10-12-27)23(31)29(24(32)30(25)13-14-33-3)16-20-7-6-8-22(15-20)34-4/h6-8,15,18H,5,9-14,16-17H2,1-4H3
• InChIKey: MLHOSTBPEYXTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -1.2614604
• LogD (pH = 7.4): 0.5123338
• Log P: 1.4124225
• 摩尔折射率: 141.3058 cm^3
• 极化性: 49.905617 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: 1.6
• LOG S: -2.76
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6