1'-(dimethyl-1,2-oxazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 639983
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(onc1C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1c(C)noc1C)nc[nH]2)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)11-25-8-5-16-18(22-12-21-16)20(25)6-9-24(10-7-20)19(26)17-14(3)23-27-15(17)4/h12-13H,5-11H2,1-4H3,(H,21,22)
• InChIKey: YJCIYKZKTLKDMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5664383
• LogD (pH = 7.4): 5.927919E-4
• Log P: 0.88463473
• 摩尔折射率: 105.6908 cm^3
• 极化性: 39.35145 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: 0.8
• LOG S: -2.58
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3