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

• ChemBase编号: 745186
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2nc(ccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C23H29N3O2/c1-16-7-6-10-21(25-16)13-24-22(27)23(26-14-17(2)28-18(3)15-26)11-19-8-4-5-9-20(19)12-23/h4-10,17-18H,11-15H2,1-3H3,(H,24,27)/t17-,18+
• InChIKey: UKSPNWABAAAZNQ-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6004351
• LogD (pH = 7.4): 2.698876
• Log P: 2.7601156
• 摩尔折射率: 109.6159 cm^3
• 极化性: 43.013107 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: 2.94
• LOG S: -3.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4