(3S,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 821627
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(onc1C)C)CCN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C20H29N3O2/c1-14-18(15(2)25-21-14)10-11-23-12-19(20(13-23)22(3)4)16-6-8-17(24-5)9-7-16/h6-9,19-20H,10-13H2,1-5H3/t19-,20+/m0/s1
• InChIKey: XYQFNQSUNHWINP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2477796
• LogD (pH = 7.4): 0.24674293
• Log P: 2.3210833
• 摩尔折射率: 102.0992 cm^3
• 极化性: 38.845634 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6