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

• ChemBase编号: 592059
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCn1cnnn1)nc[nH]2
• InChI: InChI=1S/C17H26N8O/c1-2-7-24-8-3-14-16(19-12-18-14)17(24)5-10-23(11-6-17)15(26)4-9-25-13-20-21-22-25/h12-13H,2-11H2,1H3,(H,18,19)
• InChIKey: PKNBWXXEPXBYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 5-propyl-1'-[3-(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: 12.955415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.012975
• LogD (pH = 7.4): -1.4630903
• Log P: -0.73893595
• 摩尔折射率: 111.0404 cm^3
• 极化性: 36.983566 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: 0.46
• LOG S: -2.21
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5