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

• ChemBase编号: 509519
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cn1nnnc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1nnnc1C
• InChI: InChI=1S/C18H24N8O2/c1-12-21-22-23-26(12)10-15(27)24-8-5-18(6-9-24)16-14(19-11-20-16)4-7-25(18)17(28)13-2-3-13/h11,13H,2-10H2,1H3,(H,19,20)
• InChIKey: CMHJPTPIBFSWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(5-methyl-1H-tetrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1800778
• LogD (pH = 7.4): -1.737618
• Log P: -1.7255237
• 摩尔折射率: 113.1795 cm^3
• 极化性: 37.844273 Å^3
• 极化表面积: 112.9 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.35
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3