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

• ChemBase编号: 667344
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)O)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-29-13-17(26)25-10-7-16-19(23-14-22-16)21(25)8-11-24(12-9-21)20(28)18(27)15-5-3-2-4-6-15/h2-6,14,18,27H,7-13H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: ZQPDJFUYPZMXRS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-hydroxy-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylethanone
• 别名: (1S)-2-[5-(methoxyacetyl)-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: 12.096772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.191905
• LogD (pH = 7.4): -0.749463
• Log P: -0.7373656
• 摩尔折射率: 106.8776 cm^3
• 极化性: 41.137363 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.47
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 4