(2S,4R)-1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 494486
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)[C@H](C(=O)O)C[C@H](C1)O
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O
• InChI: InChI=1S/C17H21NO6/c1-3-7-24-14-6-5-11(8-15(14)23-4-2)16(20)18-10-12(19)9-13(18)17(21)22/h3,5-6,8,12-13,19H,1,4,7,9-10H2,2H3,(H,21,22)/t12-,13+/m1/s1
• InChIKey: YSMLKSHHRRRHNF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: (2S*,4R*)-1-[4-(allyloxy)-3-ethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0260694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4467839
• LogD (pH = 7.4): -2.479424
• Log P: 0.99199295
• 摩尔折射率: 86.4563 cm^3
• 极化性: 33.17891 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.76
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7