1-methyl-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 397149
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1c[nH]nc1n1cnnn1)cccc2
• InChI: InChI=1S/C18H18N8O2/c1-24-14-5-3-2-4-13(14)18(17(24)28)6-8-25(9-7-18)16(27)12-10-19-21-15(12)26-11-20-22-23-26/h2-5,10-11H,6-9H2,1H3,(H,19,21)
• InChIKey: JAKLNZOMNWDGOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.997718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29533827
• LogD (pH = 7.4): 0.29535386
• Log P: 0.29535517
• 摩尔折射率: 104.1787 cm^3
• 极化性: 36.959126 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.9
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 2