1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenoxyethan-1-one

• ChemBase编号: 416870
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)COc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c27-19(14-29-17-4-2-1-3-5-17)25-12-9-22(10-13-25)20-18(23-15-24-20)8-11-26(22)21(28)16-6-7-16/h1-5,15-16H,6-14H2,(H,23,24)
• InChIKey: VXZMNMROTSQOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenoxyethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-(phenoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.07

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.349945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15972084
• LogD (pH = 7.4): 0.6021801
• Log P: 0.6142744
• 摩尔折射率: 107.7254 cm^3
• 极化性: 41.598404 Å^3
• 极化表面积: 78.53 Å^2