(3R)-3-hydroxy-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 554152
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C15H21N3O4/c1-3-14(20)17-12-8-10(4-5-13(12)22-2)16-15(21)18-7-6-11(19)9-18/h4-5,8,11,19H,3,6-7,9H2,1-2H3,(H,16,21)(H,17,20)/t11-/m1/s1
• InChIKey: OQLHSNPMWXCKBJ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-hydroxy-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-3-hydroxy-N-(4-methoxy-3-propanamidophenyl)pyrrolidine-1-carboxamide
• 别名: (3R)-3-hydroxy-N-[4-methoxy-3-(propionylamino)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.311266
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3634375
• LogD (pH = 7.4): 0.36343253
• Log P: 0.3634376
• 摩尔折射率: 84.2031 cm^3
• 极化性: 31.057077 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.37
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4