(2R)-2-(hydroxymethyl)-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 377659
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCC[C@@H]1CO
• InChI: InChI=1S/C16H23N3O5/c1-23-10-15(21)18-13-8-11(5-6-14(13)24-2)17-16(22)19-7-3-4-12(19)9-20/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3,(H,17,22)(H,18,21)/t12-/m1/s1
• InChIKey: DQXTVGWABMRZNL-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(hydroxymethyl)-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-2-(hydroxymethyl)-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]pyrrolidine-1-carboxamide
• 别名: (2R)-2-(hydroxymethyl)-N-{4-methoxy-3-[(methoxyacetyl)amino]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5144005
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.006142463
• LogD (pH = 7.4): 0.006111156
• Log P: 0.006142865
• 摩尔折射率: 90.6742 cm^3
• 极化性: 33.619606 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.45
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6