methyl 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 699173
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C24H31N5O4/c1-18-20(15-26(2)25-18)16-27-13-10-24(11-14-27)22(31)28(17-21(30)33-3)23(32)29(24)12-9-19-7-5-4-6-8-19/h4-8,15H,9-14,16-17H2,1-3H3
• InChIKey: GFPHEDSQGFCXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(1,3-dimethylpyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5321676
• LogD (pH = 7.4): 0.24044342
• Log P: 1.1728
• 摩尔折射率: 134.6592 cm^3
• 极化性: 47.47362 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.84
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 7