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

• ChemBase编号: 405730
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2ccc(c3ccccc3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)c2ccccc2)cc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H33N3O3/c1-20-18-32(19-21(2)35-20)29(34)27-13-24(14-28(15-27)31-22(3)33)17-30-16-23-9-11-26(12-10-23)25-7-5-4-6-8-25/h4-15,20-21,30H,16-19H2,1-3H3,(H,31,33)/t20-,21+
• InChIKey: OGJNRFCIFDOXJC-OYRHEFFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.539434
• LogD (pH = 7.4): 3.273495
• Log P: 4.0536456
• 摩尔折射率: 140.7017 cm^3
• 极化性: 54.822807 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7