1-{1'-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 832575
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(no1)C(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O3/c1-4-17(26)25-8-5-14-18(22-12-21-14)20(25)6-9-24(10-7-20)19(27)16-11-15(13(2)3)23-28-16/h11-13H,4-10H2,1-3H3,(H,21,22)
• InChIKey: KBNHIBFTAAASIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-[1'-(3-isopropyl-1,2-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(3-isopropylisoxazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07716812
• LogD (pH = 7.4): 0.5196293
• Log P: 0.5317237
• 摩尔折射率: 104.7739 cm^3
• 极化性: 39.234303 Å^3
• 极化表面积: 95.33 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: -0.32
• LOG S: -3.04
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3