(2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide

• ChemBase编号: 395115
• 分子式: C11H18N4O2S2
• 平均质量: 302.41622
• 单一同位素质量: 302.08711784
• SMILES: s1c(nnc1C)SCCCNC(=O)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H18N4O2S2/c1-7-14-15-11(19-7)18-4-2-3-12-10(17)9-5-8(16)6-13-9/h8-9,13,16H,2-6H2,1H3,(H,12,17)/t8-,9+/m1/s1
• InChIKey: DEYBKIMAJZNHTR-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-hydroxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.390229
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9486456
• LogD (pH = 7.4): -2.5711575
• Log P: -0.859625
• 摩尔折射率: 77.1088 cm^3
• 极化性: 29.535841 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.91
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6