(2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 474549
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC)Cc1cc(O)ccc1
• Canonical SMILES: CSCCC(=O)N[C@H]1C[C@H](N(C1)Cc1cccc(c1)O)C(=O)NCC
• InChI: InChI=1S/C18H27N3O3S/c1-3-19-18(24)16-10-14(20-17(23)7-8-25-2)12-21(16)11-13-5-4-6-15(22)9-13/h4-6,9,14,16,22H,3,7-8,10-12H2,1-2H3,(H,19,24)(H,20,23)/t14-,16-/m0/s1
• InChIKey: QGCPJCRETMFNHZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-hydroxybenzyl)-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.416571
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19952503
• LogD (pH = 7.4): 1.0617338
• Log P: 1.1027663
• 摩尔折射率: 100.9204 cm^3
• 极化性: 39.31113 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.59
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8