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

• ChemBase编号: 792782
• 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)(C(=O)NCC(CO)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(CNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-15-11-23(12-16(2)26-15)21(19(25)22-13-20(3,4)14-24)9-17-7-5-6-8-18(17)10-21/h5-8,15-16,24H,9-14H2,1-4H3,(H,22,25)/t15-,16+
• InChIKey: IVEDMPLRCZYVOV-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9714775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2297182
• LogD (pH = 7.4): 2.3149858
• Log P: 2.3820057
• 摩尔折射率: 103.0079 cm^3
• 极化性: 40.53616 Å^3
• 极化表面积: 61.8 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: 2.79
• LOG S: -2.74
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5