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

• ChemBase编号: 449425
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)4-8-25-9-5-18-19(22-14-21-18)20(25)6-10-24(11-7-20)13-17-12-16(3)23-26-17/h4,12,14H,5-11,13H2,1-3H3,(H,21,22)
• InChIKey: KYTDHKUQPLZQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-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'-[(3-methyl-1,2-oxazol-5-yl)methyl]-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'-[(3-methylisoxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7342452
• LogD (pH = 7.4): 0.49182385
• Log P: 1.3654218
• 摩尔折射率: 105.4635 cm^3
• 极化性: 39.68962 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.99
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4