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

• ChemBase编号: 675966
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: O=C([C@H](c1ccccc1)O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14(25)24-10-7-16-18(22-13-21-16)20(24)8-11-23(12-9-20)19(27)17(26)15-5-3-2-4-6-15/h2-6,13,17,26H,7-12H2,1H3,(H,21,22)/t17-/m0/s1
• InChIKey: SUCMMPLWRKDBHK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-acetyl-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: (2S)-1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-2-phenylethanone
• 别名: (1S)-2-(5-acetyl-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: 12.096784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0178007
• LogD (pH = 7.4): -0.57534236
• Log P: -0.5632441
• 摩尔折射率: 100.4242 cm^3
• 极化性: 38.584454 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2