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

• ChemBase编号: 841324
• 分子式: C17H23N9O2
• 平均质量: 385.42362
• 单一同位素质量: 385.19747102
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cn1nnnc1N
• InChI: InChI=1S/C17H23N9O2/c18-16-21-22-23-26(16)9-13(27)24-7-4-17(5-8-24)14-12(19-10-20-14)3-6-25(17)15(28)11-1-2-11/h10-11H,1-9H2,(H,19,20)(H2,18,21,23)
• InChIKey: DWHDITOJYMXEKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4478185
• LogD (pH = 7.4): -2.0053587
• Log P: -1.9932644
• 摩尔折射率: 112.9125 cm^3
• 极化性: 37.250576 Å^3
• 极化表面积: 138.92 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: 2
• Log P: -1.57
• LOG S: -1.98
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 3