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

• ChemBase编号: 736889
• 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)CC)CCN(C(=O)[C@@H](n1nnnc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H](n1cnnn1)C)nc[nH]2
• InChI: InChI=1S/C17H24N8O2/c1-3-14(26)24-7-4-13-15(19-10-18-13)17(24)5-8-23(9-6-17)16(27)12(2)25-11-20-21-22-25/h10-12H,3-9H2,1-2H3,(H,18,19)/t12-/m0/s1
• InChIKey: YTKUFCVMDJPTBN-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 5-propionyl-1'-[(2S)-2-(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: 12.349973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8136396
• LogD (pH = 7.4): -1.371179
• Log P: -1.3590846
• 摩尔折射率: 110.4604 cm^3
• 极化性: 36.80364 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: -0.34
• LOG S: -2.94
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3