methyl 4-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 544140
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1c(n[nH]c1)C(=O)OC)CCC2
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H20N4O3/c1-25-16(23)15-12(9-19-21-15)10-22-8-4-7-18(11-22)13-5-2-3-6-14(13)20-17(18)24/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,21)(H,20,24)
• InChIKey: WZTNVFVREKXMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45350027
• LogD (pH = 7.4): 1.2673941
• Log P: 1.7880464
• 摩尔折射率: 94.9846 cm^3
• 极化性: 35.337204 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.81
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4