3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one

• ChemBase编号: 618120
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CCn1nnnc1C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CCn1nnnc1C)nc[nH]2)C
• InChI: InChI=1S/C19H30N8O/c1-14(2)12-26-8-4-16-18(21-13-20-16)19(26)6-10-25(11-7-19)17(28)5-9-27-15(3)22-23-24-27/h13-14H,4-12H2,1-3H3,(H,20,21)
• InChIKey: SAOUUCFBWFBXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• 别名: 5-isobutyl-1'-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8048344
• LogD (pH = 7.4): -1.2356336
• Log P: -0.2508984
• 摩尔折射率: 119.9527 cm^3
• 极化性: 40.574387 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.48
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5