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

• ChemBase编号: 770293
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-16-10-12-18(13-11-16)20-14-27(15-21(20)26(3)4)24(28)22-17(2)29-25-23(22)19-8-6-5-7-9-19/h5-13,20-21H,14-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: JETJWFKFZSWCTN-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.051872
• LogD (pH = 7.4): 2.795237
• Log P: 3.961816
• 摩尔折射率: 116.424 cm^3
• 极化性: 45.09492 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: 1.92
• LOG S: -3.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4