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

• ChemBase编号: 733260
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N(CCO)C)Cc2c(C1)cccc2
• Canonical SMILES: OCCN(C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-15(2)24-14)19(18(23)20(3)8-9-22)10-16-6-4-5-7-17(16)11-19/h4-7,14-15,22H,8-13H2,1-3H3/t14-,15+
• InChIKey: YDWRENAMSXYATF-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20827563
• LogD (pH = 7.4): 1.4662877
• Log P: 1.574047
• 摩尔折射率: 94.2799 cm^3
• 极化性: 36.853607 Å^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.25