(2S,4S)-N-ethyl-4-(5-methoxyfuran-2-amido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 346187
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)OC)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C16H23N3O5S/c1-4-17-15(21)11-7-10(8-19(11)13(20)9-25-3)18-16(22)12-5-6-14(23-2)24-12/h5-6,10-11H,4,7-9H2,1-3H3,(H,17,21)(H,18,22)/t10-,11-/m0/s1
• InChIKey: WNNVNNVJCNVYEZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(5-methoxyfuran-2-amido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-methoxyfuran-2-amido)-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(5-methoxy-2-furoyl)amino]-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.991276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6897751
• LogD (pH = 7.4): -0.68977517
• Log P: -0.68977505
• 摩尔折射率: 92.775 cm^3
• 极化性: 35.86097 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.03
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 7