(2S,4R)-4-amino-N,N-diethyl-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 645979
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1cc(O)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cccc(c1)O)N)CC
• InChI: InChI=1S/C17H25N3O3/c1-3-19(4-2)17(23)15-10-13(18)11-20(15)16(22)9-12-6-5-7-14(21)8-12/h5-8,13,15,21H,3-4,9-11,18H2,1-2H3/t13-,15+/m1/s1
• InChIKey: DUVXQQUUTKNDRY-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.619364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7920437
• LogD (pH = 7.4): -1.5762688
• Log P: -0.35081646
• 摩尔折射率: 88.4212 cm^3
• 极化性: 34.409916 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.21
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5