(2R,3R)-1'-(4-amino-5-methylpyrimidin-2-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 656644
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1nc(c(cn1)C)N)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)c1ncc(c(n1)N)C)cccc2
• InChI: InChI=1S/C21H24N6O/c1-14-12-24-20(25-19(14)22)26-9-6-21(7-10-26)16-5-3-2-4-15(16)17(18(21)28)27-11-8-23-13-27/h2-5,8,11-13,17-18,28H,6-7,9-10H2,1H3,(H2,22,24,25)/t17-,18+/m1/s1
• InChIKey: QOKPKQXXYCMHQT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(4-amino-5-methylpyrimidin-2-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(4-amino-5-methylpyrimidin-2-yl)-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(4-amino-5-methyl-2-pyrimidinyl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.835198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4913958
• LogD (pH = 7.4): 2.002053
• Log P: 2.1836717
• 摩尔折射率: 110.0229 cm^3
• 极化性: 40.4729 Å^3
• 极化表面积: 93.09 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: 1.68
• LOG S: -3.38
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2