methyl 3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzoate

• ChemBase编号: 681477
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(C(=O)OC)ccc1)CC2
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H22N2O4/c1-23-18-9-4-3-8-17(18)22(21(23)27)10-12-24(13-11-22)19(25)15-6-5-7-16(14-15)20(26)28-2/h3-9,14H,10-13H2,1-2H3
• InChIKey: DIBMWBKKFYIQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzoate
• IUPAC传统名: methyl 3-({1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzoate
• 别名: methyl 3-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3627663
• LogD (pH = 7.4): 2.3627663
• Log P: 2.3627663
• 摩尔折射率: 105.2682 cm^3
• 极化性: 39.81071 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.03
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3