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

• ChemBase编号: 361872
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N3O4/c1-3-29-26(33)30(23-16-21-6-4-5-7-22(21)17-23)25(32)27(29)12-14-28(15-13-27)18-19-8-10-20(11-9-19)24(31)34-2/h4-11,23H,3,12-18H2,1-2H3
• InChIKey: PVPQXCSQNPJQLE-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-ethyl-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-ethyl-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-ethyl-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): 0.6720708
• LogD (pH = 7.4): 2.4387288
• Log P: 3.449633
• 摩尔折射率: 130.0643 cm^3
• 极化性: 50.03511 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.35
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4