1'-(5-methyl-1,2-oxazole-3-carbonyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 530323
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)4-8-25-9-5-16-18(22-13-21-16)20(25)6-10-24(11-7-20)19(26)17-12-15(3)27-23-17/h4,12-13H,5-11H2,1-3H3,(H,21,22)
• InChIKey: BACIMWWGFYONDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3939095
• LogD (pH = 7.4): 0.96323067
• Log P: 1.2560579
• 摩尔折射率: 106.1013 cm^3
• 极化性: 39.18806 Å^3
• 极化表面积: 78.26 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: 1
• Log P: 0.57
• LOG S: -2.37
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3