(3R,4S)-1-(2-methanesulfonylethyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 371725
• 分子式: C14H24N2O3S
• 平均质量: 300.41696
• 单一同位素质量: 300.15076364
• SMILES: [C@@H]1(c2oc(cc2)C)[C@H](CN(C1)CCS(=O)(=O)C)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1ccc(o1)C)CCS(=O)(=O)C)C
• InChI: InChI=1S/C14H24N2O3S/c1-11-5-6-14(19-11)12-9-16(7-8-20(4,17)18)10-13(12)15(2)3/h5-6,12-13H,7-10H2,1-4H3/t12-,13-/m0/s1
• InChIKey: FQKRKESPHSBYHD-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-methanesulfonylethyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2-methanesulfonylethyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-4-(5-methyl-2-furyl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3474438
• LogD (pH = 7.4): -0.64558125
• Log P: -0.18518442
• 摩尔折射率: 80.4864 cm^3
• 极化性: 31.96642 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -0.57
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5