N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-{[(9H-fluoren-2-ylmethyl)amino]methyl}phenyl}acetamide

• ChemBase编号: 648829
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2cc3c(c4c(C3)cccc4)cc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc3c(c2)Cc2c3cccc2)cc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C30H33N3O3/c1-19-17-33(18-20(2)36-19)30(35)26-11-23(12-27(14-26)32-21(3)34)16-31-15-22-8-9-29-25(10-22)13-24-6-4-5-7-28(24)29/h4-12,14,19-20,31H,13,15-18H2,1-3H3,(H,32,34)/t19-,20+
• InChIKey: CYFGMVUNWNUVPA-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-{[(9H-fluoren-2-ylmethyl)amino]methyl}phenyl}acetamide
• IUPAC传统名: N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-{[(9H-fluoren-2-ylmethyl)amino]methyl}phenyl}acetamide
• 别名: N-(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[(9H-fluoren-2-ylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.915195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6602674
• LogD (pH = 7.4): 3.3943844
• Log P: 4.1721935
• 摩尔折射率: 144.3809 cm^3
• 极化性: 55.84909 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -6.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6