methyl 1-methyl-5-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 676795
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C19H20N4O4/c1-22-15(11-14(21-22)17(25)27-2)16(24)23-9-7-19(8-10-23)12-5-3-4-6-13(12)20-18(19)26/h3-6,11H,7-10H2,1-2H3,(H,20,26)
• InChIKey: SPXWMQOZPNOJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-methyl-5-({2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}carbonyl)pyrazole-3-carboxylate
• 别名: methyl 1-methyl-5-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0324117
• LogD (pH = 7.4): 1.0324111
• Log P: 1.0324117
• 摩尔折射率: 110.5612 cm^3
• 极化性: 36.628113 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.08
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3