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

• ChemBase编号: 827341
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1nonc1C
• InChI: InChI=1S/C19H24N6O3/c1-12-15(23-28-22-12)10-16(26)24-8-5-19(6-9-24)17-14(20-11-21-17)4-7-25(19)18(27)13-2-3-13/h11,13H,2-10H2,1H3,(H,20,21)
• InChIKey: SMWASDAHIUMHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4167771
• LogD (pH = 7.4): -0.9743179
• Log P: -0.9622236
• 摩尔折射率: 101.0753 cm^3
• 极化性: 37.88953 Å^3
• 极化表面积: 108.22 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.89
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 3