1-[1'-(3-methyl-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: 335804
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1onc(c1)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C)nc[nH]2
• InChI: InChI=1S/C17H21N5O3/c1-11-9-14(25-20-11)16(24)21-7-4-17(5-8-21)15-13(18-10-19-15)3-6-22(17)12(2)23/h9-10H,3-8H2,1-2H3,(H,18,19)
• InChIKey: DLRFKTIABZOFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-methyl-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-methyl-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-methylisoxazol-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: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.866892
• LogD (pH = 7.4): -1.4244288
• Log P: -1.4123343
• 摩尔折射率: 90.9456 cm^3
• 极化性: 33.74665 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.53
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 1