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

• ChemBase编号: 613503
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H32N2O3/c1-4-25-11-7-10-22-20(24)21(23-14-16(2)26-17(3)15-23)12-18-8-5-6-9-19(18)13-21/h5-6,8-9,16-17H,4,7,10-15H2,1-3H3,(H,22,24)/t16-,17+
• InChIKey: XAAHRPKACDCZEO-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.62061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1015177
• LogD (pH = 7.4): 2.31503
• Log P: 2.410265
• 摩尔折射率: 103.7484 cm^3
• 极化性: 40.608955 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5