N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 858150
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(CC(=O)N[C@H]3[C@@H](C4(c5c3cccc5)CCNCC4)O)cnc1cccc2
• Canonical SMILES: O=C(Cc1cnc2n1cccc2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H24N4O2/c27-19(13-15-14-24-18-7-3-4-12-26(15)18)25-20-16-5-1-2-6-17(16)22(21(20)28)8-10-23-11-9-22/h1-7,12,14,20-21,23,28H,8-11,13H2,(H,25,27)/t20-,21+/m1/s1
• InChIKey: WJOJLINDTRQXKM-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-imidazo[1,2-a]pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.056062
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3437903
• LogD (pH = 7.4): -1.7623754
• Log P: 0.5308555
• 摩尔折射率: 107.4952 cm^3
• 极化性: 41.340622 Å^3
• 极化表面积: 78.66 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: 3
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 3