(2S)-N,N-dimethyl-1-[2-(4-propanamidophenoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 596600
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1([C@H](C(=O)N(C)C)CCC1)C(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-4-16(22)19-13-7-9-14(10-8-13)25-12-17(23)21-11-5-6-15(21)18(24)20(2)3/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,22)/t15-/m0/s1
• InChIKey: KJEFHSAKQXGUKN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N,N-dimethyl-1-[2-(4-propanamidophenoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N,N-dimethyl-1-[2-(4-propanamidophenoxy)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S)-N,N-dimethyl-1-{[4-(propionylamino)phenoxy]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.758814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6083602
• LogD (pH = 7.4): 0.6083602
• Log P: 0.6083602
• 摩尔折射率: 94.6978 cm^3
• 极化性: 36.024643 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6