5-methyl-1'-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 744711
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1ncc(c3nc(no3)C)cc1)CC2
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H23N7O/c1-13-23-18(27-24-13)14-3-4-16(20-11-14)26-9-6-19(7-10-26)17-15(21-12-22-17)5-8-25(19)2/h3-4,11-12H,5-10H2,1-2H3,(H,21,22)
• InChIKey: VCWGWCCFXJCQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4756149
• LogD (pH = 7.4): 1.0643203
• Log P: 1.4247464
• 摩尔折射率: 114.8189 cm^3
• 极化性: 38.856598 Å^3
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.05
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 2