(2S,4R)-N-ethyl-1-[(3E)-hex-3-enoyl]-4-(3-hydroxybenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 834490
• 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](NC(=O)c2cc(O)ccc2)C1)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C20H27N3O4/c1-3-5-6-10-18(25)23-13-15(12-17(23)20(27)21-4-2)22-19(26)14-8-7-9-16(24)11-14/h5-9,11,15,17,24H,3-4,10,12-13H2,1-2H3,(H,21,27)(H,22,26)/b6-5+/t15-,17+/m1/s1
• InChIKey: ZJEUWBQXVPUQPV-HEDFYIJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(3E)-hex-3-enoyl]-4-(3-hydroxybenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(3E)-hex-3-enoyl]-4-(3-hydroxybenzamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(3E)-hex-3-enoyl]-4-[(3-hydroxybenzoyl)amino]-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -2.66
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: 1.54

JChem

• 摩尔折射率: 103.7148 cm^3
• 极化性: 39.179073 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
• Acid pKa: 8.824293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0733341
• LogD (pH = 7.4): 1.0575957
• Log P: 1.0735388