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

• ChemBase编号: 537837
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1c(n[nH]c1)C(=O)OC)CC2
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-22-15-6-4-3-5-14(15)19(18(22)25)7-9-23(10-8-19)12-13-11-20-21-16(13)17(24)26-2/h3-6,11H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: JRVAVSPHDDDLMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.26148704
• LogD (pH = 7.4): 1.2593693
• Log P: 1.496205
• 摩尔折射率: 98.2545 cm^3
• 极化性: 37.17293 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.971366
• 质子受体: 4