methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate

• ChemBase编号: 779687
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H33N3O5/c1-35-16-15-30-27(34)31(24-17-22-5-3-4-6-23(22)18-24)26(33)28(30)11-13-29(14-12-28)19-20-7-9-21(10-8-20)25(32)36-2/h3-10,24H,11-19H2,1-2H3
• InChIKey: PZEFDVQJHOBPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

理论计算性质

Provided by Chembridge

• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.71

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2682883
• LogD (pH = 7.4): 2.0349464
• Log P: 3.0458493
• 摩尔折射率: 136.3592 cm^3
• 极化性: 52.577545 Å^3
• 极化表面积: 79.39 Å^2