(2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 392333
• 分子式: C15H24N4O2S2
• 平均质量: 356.50666
• 单一同位素质量: 356.13406803
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1scnc1C)NC(=O)CSC
• InChI: InChI=1S/C15H24N4O2S2/c1-4-16-15(21)12-5-11(18-14(20)8-22-3)6-19(12)7-13-10(2)17-9-23-13/h9,11-12H,4-8H2,1-3H3,(H,16,21)(H,18,20)/t11-,12-/m0/s1
• InChIKey: LINBSWSPAWYVAT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.8474045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8824025
• LogD (pH = 7.4): -0.14138912
• Log P: -0.115634754
• 摩尔折射率: 93.9225 cm^3
• 极化性: 36.444885 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: -0.81
• LOG S: -2.42
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7