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

• ChemBase编号: 519720
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H31N5O3/c1-5-28-22(30)27(14-18-7-6-8-20(13-18)31-4)21(29)23(28)9-11-26(12-10-23)16-19-15-25(3)24-17(19)2/h6-8,13,15H,5,9-12,14,16H2,1-4H3
• InChIKey: FMBYUOUYMWRDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(3-methoxybenzyl)-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): -1.2455696
• LogD (pH = 7.4): 0.5270413
• Log P: 1.459398
• 摩尔折射率: 130.2623 cm^3
• 极化性: 45.52061 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.31
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4