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

• ChemBase编号: 604030
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C1ON=C(C1)C(C)C)CC2
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H27N5O3/c1-12(2)15-10-16(27-22-15)18(26)23-8-5-19(6-9-23)17-14(20-11-21-17)4-7-24(19)13(3)25/h11-12,16H,4-10H2,1-3H3,(H,20,21)
• InChIKey: CGFYQESSFHGARU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5514177
• LogD (pH = 7.4): -0.10569214
• Log P: -0.09355592
• 摩尔折射率: 99.3908 cm^3
• 极化性: 38.309437 Å^3
• 极化表面积: 90.89 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 2