methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 451477
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CC(C1)NCc1ccc(C(=O)OC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-27-22(26)16-8-6-15(7-9-16)13-23-19-12-21(25)24(14-19)20-10-17-4-2-3-5-18(17)11-20/h2-9,19-20,23H,10-14H2,1H3
• InChIKey: RCAMKCAMVRAIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19226283
• LogD (pH = 7.4): 1.9019835
• Log P: 2.8915093
• 摩尔折射率: 103.7795 cm^3
• 极化性: 40.343536 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5