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

• ChemBase编号: 523578
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cc(no1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1onc(c1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H29N5O2/c1-14(2)18-11-16(28-24-18)12-25-9-6-21(7-10-25)19-17(22-13-23-19)5-8-26(21)20(27)15-3-4-15/h11,13-15H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: MIHFWJHLFYWVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-isopropylisoxazol-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: 12.349984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0385009
• LogD (pH = 7.4): 0.84976494
• Log P: 1.2543883
• 摩尔折射率: 107.2171 cm^3
• 极化性: 40.82049 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: 0.58
• LOG S: -2.48
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4