(2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 792932
• 分子式: C14H22N4O2S2
• 平均质量: 342.48008
• 单一同位素质量: 342.11841796
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)CSC
• InChI: InChI=1S/C14H22N4O2S2/c1-3-15-14(20)11-6-10(17-12(19)9-21-2)7-18(11)8-13-16-4-5-22-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,15,20)(H,17,19)/t10-,11-/m0/s1
• InChIKey: IFDAVFMAAGMINC-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(methylthio)acetyl]amino}-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.68125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42627203
• LogD (pH = 7.4): -0.30801466
• Log P: -0.3062779
• 摩尔折射率: 88.8739 cm^3
• 极化性: 34.694614 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.06
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7