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

• ChemBase编号: 865395
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)NC(C2CC2)C2CC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C23H32N2O2/c1-15-13-25(14-16(2)27-15)23(11-19-5-3-4-6-20(19)12-23)22(26)24-21(17-7-8-17)18-9-10-18/h3-6,15-18,21H,7-14H2,1-2H3,(H,24,26)/t15-,16+
• InChIKey: MFLWEEJIIVEMBO-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5355968
• LogD (pH = 7.4): 3.5983613
• Log P: 3.6613946
• 摩尔折射率: 106.6451 cm^3
• 极化性: 42.1465 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: 3.78
• LOG S: -4.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5