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

• ChemBase编号: 332694
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCn1nnnc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCn1nnnc1C
• InChI: InChI=1S/C17H24N8O2/c1-12-20-21-22-25(12)8-4-15(27)23-9-5-17(6-10-23)16-14(18-11-19-16)3-7-24(17)13(2)26/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: JTSRMRZVYHCIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 5-acetyl-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: 12.349975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7228646
• LogD (pH = 7.4): -2.2804017
• Log P: -2.2683072
• 摩尔折射率: 110.4797 cm^3
• 极化性: 36.72826 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: -1.33
• LOG S: -2.09
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3