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

• ChemBase编号: 369208
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NCc2ccncc2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-16-14-25(15-17(2)27-16)22(11-19-5-3-4-6-20(19)12-22)21(26)24-13-18-7-9-23-10-8-18/h3-10,16-17H,11-15H2,1-2H3,(H,24,26)/t16-,17+
• InChIKey: JMDBQJOPMOWLRC-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2763852
• LogD (pH = 7.4): 2.4727843
• Log P: 2.5472736
• 摩尔折射率: 105.5466 cm^3
• 极化性: 41.245926 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4