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

• ChemBase编号: 692566
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1c3c(oc1)cc(cc3C)C)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C23H28N4O2/c1-15-10-16(2)21-17(13-29-19(21)11-15)12-20(28)27-8-5-23(6-9-27)22-18(24-14-25-22)4-7-26(23)3/h10-11,13-14H,4-9,12H2,1-3H3,(H,24,25)
• InChIKey: NXILIYQLBHDTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-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): 0.35378098
• LogD (pH = 7.4): 1.7598021
• Log P: 2.1109862
• 摩尔折射率: 113.7383 cm^3
• 极化性: 44.250057 Å^3
• 极化表面积: 65.37 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: 2.98
• LOG S: -4.61
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2