5-propyl-1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 523266
• 分子式: C20H30N8O
• 平均质量: 398.5052
• 单一同位素质量: 398.25425762
• SMILES: c12C(C(=O)N3CCC4(c5c([nH]cn5)CCN4CCC)CC3)CCCCn1nnn2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C1CCCCn3c1nnn3)nc[nH]2
• InChI: InChI=1S/C20H30N8O/c1-2-9-27-11-6-16-17(22-14-21-16)20(27)7-12-26(13-8-20)19(29)15-5-3-4-10-28-18(15)23-24-25-28/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: OELDFNUQKWYIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-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): -1.7540867
• LogD (pH = 7.4): -0.20420223
• Log P: 0.5199519
• 摩尔折射率: 123.0861 cm^3
• 极化性: 41.68835 Å^3
• 极化表面积: 95.83 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: 0.45
• LOG S: -2.49
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 3