5-cyclopropanecarbonyl-1'-(2-methylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 382693
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(occ1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccoc1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-13-15(5-11-27-13)19(26)23-9-6-20(7-10-23)17-16(21-12-22-17)4-8-24(20)18(25)14-2-3-14/h5,11-12,14H,2-4,6-10H2,1H3,(H,21,22)
• InChIKey: JRBCILPRJYKAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2-methylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2-methylfuran-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(2-methyl-3-furoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16320148
• LogD (pH = 7.4): 0.2792578
• Log P: 0.29135206
• 摩尔折射率: 100.0969 cm^3
• 极化性: 37.533344 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2