(2R,3R)-3-amino-1'-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 469669
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H23N5O2/c1-13-10-23-19-15(11-24-26(19)12-13)20(28)25-8-6-21(7-9-25)16-5-3-2-4-14(16)17(22)18(21)27/h2-5,10-12,17-18,27H,6-9,22H2,1H3/t17-,18+/m1/s1
• InChIKey: DSEINVANMWOANL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1028984
• LogD (pH = 7.4): -0.87122846
• Log P: 0.82862926
• 摩尔折射率: 116.5668 cm^3
• 极化性: 40.16676 Å^3
• 极化表面积: 96.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.31
• 极化表面积: 96.75 Å^2
• 可自由旋转的化学键: 1