(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 489116
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O2S/c1-14-5-7-15(8-6-14)17-11-22(12-18(17)21(2)3)20(23)19-10-9-16(25-19)13-24-4/h5-10,17-18H,11-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: MZGJNPDLNVNACS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[5-(methoxymethyl)-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): 0.37580216
• LogD (pH = 7.4): 2.1191697
• Log P: 3.285731
• 摩尔折射率: 103.3092 cm^3
• 极化性: 39.405293 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5