7-(cyclobutylmethyl)-2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 333548
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(nnn1)ccc(C(=O)N1CC3(C(=O)N(CC4CCC4)CCC3)CC1)c2
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc2n(c1)nnn2)CC1CCC1
• InChI: InChI=1S/C19H24N6O2/c26-17(15-5-6-16-20-21-22-25(16)12-15)24-10-8-19(13-24)7-2-9-23(18(19)27)11-14-3-1-4-14/h5-6,12,14H,1-4,7-11,13H2
• InChIKey: OXSJXAJNFSTCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2779785
• LogD (pH = 7.4): 1.27798
• Log P: 1.27798
• 摩尔折射率: 112.1785 cm^3
• 极化性: 37.388985 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3