5-cyclopropanecarbonyl-1'-[(5-propylfuran-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 683861
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1oc(cc1)CCC)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H30N4O2/c1-2-3-17-6-7-18(28-17)14-25-12-9-22(10-13-25)20-19(23-15-24-20)8-11-26(22)21(27)16-4-5-16/h6-7,15-16H,2-5,8-14H2,1H3,(H,23,24)
• InChIKey: WVUGURZCCXLKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(5-propylfuran-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(5-propylfuran-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(5-propyl-2-furyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9074849
• LogD (pH = 7.4): 1.0776842
• Log P: 1.8218486
• 摩尔折射率: 108.7703 cm^3
• 极化性: 41.692387 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5