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

• ChemBase编号: 353771
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O2/c1-15-12-25(13-16(2)27-15)21(9-17-5-3-4-6-18(17)10-21)20(26)23-8-7-19-11-22-14-24-19/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,22,24)(H,23,26)/t15-,16+
• InChIKey: QXKMMDSCBIIETI-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.090181485
• LogD (pH = 7.4): 1.8262509
• Log P: 1.9649606
• 摩尔折射率: 104.8355 cm^3
• 极化性: 40.80007 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5