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

• ChemBase编号: 416695
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)11-24-7-4-17-18(21-13-20-17)19(24)5-8-23(9-6-19)12-16-10-15(3)22-25-16/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: KHFWNSCFQKQTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(2-methylpropyl)-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-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-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: 12.9554205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9406823
• LogD (pH = 7.4): 0.34249395
• Log P: 1.2484789
• 摩尔折射率: 100.0895 cm^3
• 极化性: 38.090042 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: 1.2
• LOG S: -1.71
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4