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

• ChemBase编号: 498177
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)C(=O)N(C(=O)N2CC(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H35N3O4/c1-20(2)18-31-28(35)32(25-16-23-6-4-5-7-24(23)17-25)27(34)29(31)12-14-30(15-13-29)19-21-8-10-22(11-9-21)26(33)36-3/h4-11,20,25H,12-19H2,1-3H3
• InChIKey: DDRBMUYALMXNCT-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-methylpropyl)-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-methylpropyl)-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-isobutyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5595663
• LogD (pH = 7.4): 3.326224
• Log P: 4.337128
• 摩尔折射率: 139.0599 cm^3
• 极化性: 53.716114 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.71
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5