(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 557582
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N2O3/c1-13-10-17(14(2)25-13)20(23)22-11-18(19(12-22)21(3)4)15-6-8-16(24-5)9-7-15/h6-10,18-19H,11-12H2,1-5H3/t18-,19+/m0/s1
• InChIKey: NEKGVUVLCKTNFE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64453214
• LogD (pH = 7.4): 1.1062791
• Log P: 2.232909
• 摩尔折射率: 99.3029 cm^3
• 极化性: 37.51717 Å^3
• 极化表面积: 45.92 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: 2.47
• LOG S: -3.81
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4