(2R)-2-(hydroxymethyl)-N-[2-methoxy-5-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 702719
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1cc(ccc1OC)C(=O)NC
• InChI: InChI=1S/C15H21N3O4/c1-16-14(20)10-5-6-13(22-2)12(8-10)17-15(21)18-7-3-4-11(18)9-19/h5-6,8,11,19H,3-4,7,9H2,1-2H3,(H,16,20)(H,17,21)/t11-/m1/s1
• InChIKey: VJRMNQVBNBFKPL-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(hydroxymethyl)-N-[2-methoxy-5-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-2-(hydroxymethyl)-N-[2-methoxy-5-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2R)-2-(hydroxymethyl)-N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.678387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.016869852
• LogD (pH = 7.4): 0.016848661
• Log P: 0.0168704
• 摩尔折射率: 83.3329 cm^3
• 极化性: 30.85993 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: -0.55
• LOG S: -2.28
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4