(2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 555412
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3nccs3)C2)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-19-18(24)15-8-13(9-22(15)10-16-20-5-6-26-16)21-17(23)14-7-11(2)25-12(14)3/h5-7,13,15H,4,8-10H2,1-3H3,(H,19,24)(H,21,23)/t13-,15-/m0/s1
• InChIKey: XWCKOHYXZKWDSD-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.302725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35347548
• LogD (pH = 7.4): 0.47194967
• Log P: 0.4736901
• 摩尔折射率: 99.877 cm^3
• 极化性: 37.74689 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 1.74
• LOG S: -3.43
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6