(2S,4R)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 377879
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1cc(O)ccc1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H27N3O4/c1-3-5-9-19(26)23-13-15(12-17(23)20(27)21-4-2)22-18(25)11-14-7-6-8-16(24)10-14/h3,5-8,10,15,17,24H,4,9,11-13H2,1-2H3,(H,21,27)(H,22,25)/b5-3+/t15-,17+/m1/s1
• InChIKey: NZQSMRJPCMWABM-LDHYMBSASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[2-(3-hydroxyphenyl)acetamido]-1-[(3E)-pent-3-enoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{[(3-hydroxyphenyl)acetyl]amino}-1-[(3E)-pent-3-enoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.438083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6090856
• LogD (pH = 7.4): 0.60519856
• Log P: 0.6091355
• 摩尔折射率: 103.1652 cm^3
• 极化性: 39.38976 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: -2.91
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7