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

• ChemBase编号: 346717
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@H](C2)O)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)Nc1nnc(s1)C)O
• InChI: InChI=1S/C17H20N4O4S/c1-10-19-20-17(26-10)18-15(23)12-5-3-11(4-6-12)8-21-9-13(22)7-14(21)16(24)25-2/h3-6,13-14,22H,7-9H2,1-2H3,(H,18,20,23)/t13-,14+/m1/s1
• InChIKey: KGVRITWMZQZNMO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.69961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11472163
• LogD (pH = 7.4): 0.6546443
• Log P: 0.6828217
• 摩尔折射率: 98.8373 cm^3
• 极化性: 36.796947 Å^3
• 极化表面积: 104.65 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: 7
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6