(2S,4S)-N-ethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 746595
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccc(cc1)O)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H25N3O4S/c1-3-19-18(25)15-9-13(10-21(15)17(24)11-26-2)20-16(23)8-12-4-6-14(22)7-5-12/h4-7,13,15,22H,3,8-11H2,1-2H3,(H,19,25)(H,20,23)/t13-,15-/m0/s1
• InChIKey: BXSSXDQQPKJTCZ-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.005084859
• LogD (pH = 7.4): -0.008478353
• Log P: -0.0050414046
• 摩尔折射率: 100.6999 cm^3
• 极化性: 39.033398 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.3
• LOG S: -2.44
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7