2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 511018
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2nc(cc(n2)C)O)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1nc(C)cc(n1)O
• InChI: InChI=1S/C22H28N4O3/c1-14-8-20(27)25-19(24-14)11-23-21(28)22(26-12-15(2)29-16(3)13-26)9-17-6-4-5-7-18(17)10-22/h4-8,15-16H,9-13H2,1-3H3,(H,23,28)(H,24,25,27)/t15-,16+
• InChIKey: BSNRXKNAHXNFDW-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(4-hydroxy-6-methyl-2-pyrimidinyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.828531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6499902
• LogD (pH = 7.4): 2.5719843
• Log P: 2.614887
• 摩尔折射率: 110.7644 cm^3
• 极化性: 42.73089 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4