(3R,4S)-4-(5-methylfuran-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase编号: 564510
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N4O3S/c1-9-5-6-14(22-9)12-7-19(8-13(12)16)23(20,21)15-10(2)17-18(4)11(15)3/h5-6,12-13H,7-8,16H2,1-4H3/t12-,13-/m0/s1
• InChIKey: PJQYPLUNEUEGDS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(trimethylpyrazol-4-ylsulfonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8997474
• LogD (pH = 7.4): -1.4137846
• Log P: -0.08525448
• 摩尔折射率: 99.0155 cm^3
• 极化性: 34.15466 Å^3
• 极化表面积: 94.36 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.98
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 2