1'-(dimethyl-1,2-oxazole-4-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 471752
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C17H23N5O2/c1-11-14(12(2)24-20-11)16(23)22-8-5-17(6-9-22)15-13(18-10-19-15)4-7-21(17)3/h10H,4-9H2,1-3H3,(H,18,19)
• InChIKey: YJKYKOOOBHBCRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0159087
• LogD (pH = 7.4): -0.6561469
• Log P: -0.35966843
• 摩尔折射率: 91.9466 cm^3
• 极化性: 33.847515 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.38
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 1