(2S,4S)-N-ethyl-4-[2-(2-hydroxyphenyl)acetamido]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 653589
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(O)cccc1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1ccccc1O
• InChI: InChI=1S/C19H27N3O5/c1-3-20-19(26)15-11-14(12-22(15)18(25)8-9-27-2)21-17(24)10-13-6-4-5-7-16(13)23/h4-7,14-15,23H,3,8-12H2,1-2H3,(H,20,26)(H,21,24)/t14-,15-/m0/s1
• InChIKey: IJEWWQZNBYFCMB-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5557955
• LogD (pH = 7.4): -0.5612988
• Log P: -0.55572486
• 摩尔折射率: 99.3725 cm^3
• 极化性: 38.52333 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -1.08
• LOG S: -1.76
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 8