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

• ChemBase编号: 549311
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1oc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H24N4O4/c1-27-16-5-4-15(28-16)19(26)23-10-7-20(8-11-23)17-14(21-12-22-17)6-9-24(20)18(25)13-2-3-13/h4-5,12-13H,2-3,6-11H2,1H3,(H,21,22)
• InChIKey: PJZPBEFWWLPNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(5-methoxyfuran-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(5-methoxyfuran-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(5-methoxy-2-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5111419
• LogD (pH = 7.4): -0.06868265
• Log P: -0.056588385
• 摩尔折射率: 100.5412 cm^3
• 极化性: 38.326942 Å^3
• 极化表面积: 91.67 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: 1.21
• LOG S: -3.04
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3