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

• ChemBase编号: 649678
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H32N2O2/c1-15(2)9-10-22-20(24)21(23-13-16(3)25-17(4)14-23)11-18-7-5-6-8-19(18)12-21/h5-8,15-17H,9-14H2,1-4H3,(H,22,24)/t16-,17+
• InChIKey: IZZPNVYAKKBFAP-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.738026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3426433
• LogD (pH = 7.4): 3.5561562
• Log P: 3.651391
• 摩尔折射率: 101.5131 cm^3
• 极化性: 39.92373 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5