(2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 659899
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@H]1NC[C@@H](C1)O)Cc1ccccc1OCC
• InChI: InChI=1S/C17H24N2O3/c1-3-9-19(17(21)15-10-14(20)11-18-15)12-13-7-5-6-8-16(13)22-4-2/h3,5-8,14-15,18,20H,1,4,9-12H2,2H3/t14-,15+/m1/s1
• InChIKey: UJLNPFBMQPHLJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-allyl-N-(2-ethoxybenzyl)-4-hydroxypyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0453594
• LogD (pH = 7.4): -0.6832287
• Log P: 1.0504302
• 摩尔折射率: 85.9849 cm^3
• 极化性: 33.64146 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.46
• LOG S: -2.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7