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

• ChemBase编号: 774430
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N[C@@H]2CC[C@H](CC2)O)Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H32N2O3/c1-15-13-24(14-16(2)27-15)22(11-17-5-3-4-6-18(17)12-22)21(26)23-19-7-9-20(25)10-8-19/h3-6,15-16,19-20,25H,7-14H2,1-2H3,(H,23,26)/t15-,16+,19-,20-
• InChIKey: RDULITCRRFWPDE-BBBCSSEGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1992543
• LogD (pH = 7.4): 2.3686755
• Log P: 2.4530249
• 摩尔折射率: 105.7746 cm^3
• 极化性: 41.649254 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3