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

• ChemBase编号: 740438
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)CC(=O)Nc1sc(nn1)CCC
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1C[C@@H](C[C@H]1C(=O)OC)O
• InChI: InChI=1S/C13H20N4O4S/c1-3-4-11-15-16-13(22-11)14-10(19)7-17-6-8(18)5-9(17)12(20)21-2/h8-9,18H,3-7H2,1-2H3,(H,14,16,19)/t8-,9+/m1/s1
• InChIKey: WCMAEBAKQWUTMY-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-{2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.302189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08249985
• LogD (pH = 7.4): -0.07674367
• Log P: -0.07614649
• 摩尔折射率: 82.281 cm^3
• 极化性: 30.990355 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7