1'-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 762716
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(onc1C)C)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC2(CC1)CNc1c2cccc1)C
• InChI: InChI=1S/C18H23N3O/c1-13-15(14(2)22-20-13)11-21-9-7-18(8-10-21)12-19-17-6-4-3-5-16(17)18/h3-6,19H,7-12H2,1-2H3
• InChIKey: JBGJPDTVZFJYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2609683
• LogD (pH = 7.4): 0.3868065
• Log P: 1.8919399
• 摩尔折射率: 90.7518 cm^3
• 极化性: 33.446686 Å^3
• 极化表面积: 41.3 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.9
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2