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

• ChemBase编号: 637487
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-13-22(14-16(2)25-15)20(19(23)21-9-6-10-24-3)11-17-7-4-5-8-18(17)12-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,21,23)/t15-,16+
• InChIKey: KWMBSFDQDKCNRT-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.587019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7447098
• LogD (pH = 7.4): 1.9582223
• Log P: 2.053457
• 摩尔折射率: 98.9998 cm^3
• 极化性: 38.76726 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6