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

• ChemBase编号: 576267
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H26N4O2/c1-14-4-5-16-15(2)19(28-18(16)12-14)21(27)26-10-7-22(8-11-26)20-17(23-13-24-20)6-9-25(22)3/h4-5,12-13H,6-11H2,1-3H3,(H,23,24)
• InChIKey: PXFUBYGLBXAXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3,6-dimethyl-1-benzofuran-2-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3,6-dimethyl-1-benzofuran-2-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38127735
• LogD (pH = 7.4): 1.7474886
• Log P: 2.050822
• 摩尔折射率: 109.5644 cm^3
• 极化性: 42.20096 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 1