(3S)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 465299
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2C[C@H](CC2)O)Cc2c(C1)cccc2
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-11-22(12-15(2)25-14)20(19(24)21-8-7-18(23)13-21)9-16-5-3-4-6-17(16)10-20/h3-6,14-15,18,23H,7-13H2,1-2H3/t14-,15+,18-/m0/s1
• InChIKey: IKXUPQWQTLATEZ-DAYGRLMNSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-indene-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carbonyl}pyrrolidin-3-ol
• 别名: (3S)-1-({2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-2,3-dihydro-1H-inden-2-yl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.8274145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14873527
• LogD (pH = 7.4): 1.4126868
• Log P: 1.5222487
• 摩尔折射率: 96.8465 cm^3
• 极化性: 37.9673 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2