(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 789417
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2noc(c2)c2ccccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-16-9-11-17(12-10-16)19-14-26(15-21(19)25(2)3)23(27)20-13-22(28-24-20)18-7-5-4-6-8-18/h4-13,19,21H,14-15H2,1-3H3/t19-,21+/m0/s1
• InChIKey: XHPXRTFMPLHTCJ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77234113
• LogD (pH = 7.4): 2.5157123
• Log P: 3.6822557
• 摩尔折射率: 111.1518 cm^3
• 极化性: 43.335552 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4