(2R,3R)-1'-(2-amino-6-hydroxypyrimidin-4-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 539692
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1nc(nc(c1)O)N)CC2
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C20H22N6O2/c21-19-23-15(11-16(27)24-19)25-8-5-20(6-9-25)14-4-2-1-3-13(14)17(18(20)28)26-10-7-22-12-26/h1-4,7,10-12,17-18,28H,5-6,8-9H2,(H3,21,23,24,27)/t17-,18+/m1/s1
• InChIKey: JEYRIOIRZBPBHY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(2-amino-6-hydroxypyrimidin-4-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(2-amino-6-hydroxypyrimidin-4-yl)-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(2-amino-6-hydroxy-4-pyrimidinyl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 12.533638
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4374458
• LogD (pH = 7.4): 1.9035456
• Log P: 1.9611427
• 摩尔折射率: 107.2761 cm^3
• 极化性: 39.334904 Å^3
• 极化表面积: 113.32 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: 5
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.54
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 2