methyl (2S,4R)-4-(dimethylamino)-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 612696
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c(sc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(sc1C)C)N(C)C
• InChI: InChI=1S/C14H22N2O4S2/c1-9-6-13(10(2)21-9)22(18,19)16-8-11(15(3)4)7-12(16)14(17)20-5/h6,11-12H,7-8H2,1-5H3/t11-,12+/m1/s1
• InChIKey: JZZJXQACDDCTJS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(2,5-dimethylthiophen-3-yl)sulfonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-ylsulfonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(2,5-dimethyl-3-thienyl)sulfonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14852475
• LogD (pH = 7.4): 1.6678377
• Log P: 1.9014723
• 摩尔折射率: 86.4124 cm^3
• 极化性: 34.19066 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4