1'-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 573835
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(CC2)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1ccc(cc1)c1n[nH]nn1)cccc2
• InChI: InChI=1S/C20H20N6O/c27-19-20(16-3-1-2-4-17(16)21-19)9-11-26(12-10-20)13-14-5-7-15(8-6-14)18-22-24-25-23-18/h1-8H,9-13H2,(H,21,27)(H,22,23,24,25)
• InChIKey: GYDGAUDCSMBLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[4-(2H-tetrazol-5-yl)benzyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.4208364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08344822
• LogD (pH = 7.4): 1.5453614
• Log P: 1.7442869
• 摩尔折射率: 117.1601 cm^3
• 极化性: 39.400337 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3