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

• ChemBase编号: 646169
• 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)Cc1cc(O)ccc1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H27N3O5/c1-3-20-19(26)16-10-14(11-22(16)18(25)12-27-4-2)21-17(24)9-13-6-5-7-15(23)8-13/h5-8,14,16,23H,3-4,9-12H2,1-2H3,(H,20,26)(H,21,24)/t14-,16+/m1/s1
• InChIKey: NACALUPDWFHFJY-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 9.438083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43597943
• LogD (pH = 7.4): -0.43986654
• Log P: -0.43592963
• 摩尔折射率: 99.4217 cm^3
• 极化性: 38.523163 Å^3

Provided by Chembridge

• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.21