(2S,4R)-4-amino-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 716857
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(sc(nn1)c1ccccc1)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nnc(s1)c1ccccc1)N
• InChI: InChI=1S/C14H17N5OS/c1-16-12(20)11-7-10(15)8-19(11)14-18-17-13(21-14)9-5-3-2-4-6-9/h2-6,10-11H,7-8,15H2,1H3,(H,16,20)/t10-,11+/m1/s1
• InChIKey: ULLWOERSKXHINV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.156371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1744251
• LogD (pH = 7.4): -1.3225821
• Log P: 0.82324713
• 摩尔折射率: 93.4579 cm^3
• 极化性: 31.716131 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.65
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3