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

• ChemBase编号: 843274
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H26N2O2S/c1-13-6-8-15(9-7-13)16-11-22(12-17(16)21(3)4)20(23)19-18(24-5)10-14(2)25-19/h6-10,16-17H,11-12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: QQLCUURHXYTOTL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8557759
• LogD (pH = 7.4): 2.5991435
• Log P: 3.7657044
• 摩尔折射率: 103.4775 cm^3
• 极化性: 39.305103 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4