(2R)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 489269
• 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)[C@@H](c1ccccc1)O)CC2
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-18(15-4-2-1-3-5-15)21(29)25-12-9-22(10-13-25)19-17(23-14-24-19)8-11-26(22)20(28)16-6-7-16/h1-5,14,16,18,27H,6-13H2,(H,23,24)/t18-/m1/s1
• InChIKey: CEGWCBPWOKZNLO-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2R)-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-2-phenylethanone
• 别名: (1R)-2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.096781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2380014
• LogD (pH = 7.4): 0.20445405
• Log P: 0.21655215
• 摩尔折射率: 107.8234 cm^3
• 极化性: 41.536263 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.84
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3