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

• ChemBase编号: 503261
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC=C(C)C)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H29N5O2/c1-4-16-13-18(28-24-16)20(27)25-11-7-21(8-12-25)19-17(22-14-23-19)6-10-26(21)9-5-15(2)3/h5,13-14H,4,6-12H2,1-3H3,(H,22,23)
• InChIKey: UHIDOVORVPPEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-ethyl-1,2-oxazole-5-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'-(3-ethyl-1,2-oxazole-5-carbonyl)-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-ethylisoxazol-5-yl)carbonyl]-5-(3-methylbut-2-en-1-yl)-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): -0.20560919
• LogD (pH = 7.4): 1.1406175
• Log P: 1.4225533
• 摩尔折射率: 110.4195 cm^3
• 极化性: 41.022427 Å^3
• 极化表面积: 78.26 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: 0.9
• LOG S: -2.76
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4