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

• ChemBase编号: 468281
• 分子式: C12H20N2O3S
• 平均质量: 272.3638
• 单一同位素质量: 272.11946351
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](c2oc(cc2)C)C1)N(C)C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1ccc(o1)C)S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N2O3S/c1-9-5-6-12(17-9)10-7-14(18(4,15)16)8-11(10)13(2)3/h5-6,10-11H,7-8H2,1-4H3/t10-,11-/m0/s1
• InChIKey: POTDVOLSOIODQM-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1562576
• LogD (pH = 7.4): -0.50987816
• Log P: -0.1429438
• 摩尔折射率: 70.2912 cm^3
• 极化性: 27.992199 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.16
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2