methyl (2S,4R)-1-methyl-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 475459
• 分子式: C12H18N4O3S2
• 平均质量: 330.42632
• 单一同位素质量: 330.08203246
• SMILES: s1c(nnc1C)SCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H18N4O3S2/c1-7-14-15-12(21-7)20-6-10(17)13-8-4-9(11(18)19-3)16(2)5-8/h8-9H,4-6H2,1-3H3,(H,13,17)/t8-,9+/m1/s1
• InChIKey: CFYPHOXEHMQKPD-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.466053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75649905
• LogD (pH = 7.4): -0.4361977
• Log P: -0.43011332
• 摩尔折射率: 82.1979 cm^3
• 极化性: 31.568417 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.67
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6