(2S,4R)-4-amino-N-ethyl-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 322650
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1O)OC)N
• InChI: InChI=1S/C15H21N3O4/c1-3-17-14(20)12-6-9(16)8-18(12)15(21)11-5-4-10(22-2)7-13(11)19/h4-5,7,9,12,19H,3,6,8,16H2,1-2H3,(H,17,20)/t9-,12+/m1/s1
• InChIKey: ACDGRPFCCZSAFQ-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.043919
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.744034
• LogD (pH = 7.4): -1.3317354
• Log P: -0.84144956
• 摩尔折射率: 81.1877 cm^3
• 极化性: 31.233 Å^3
• 极化表面积: 104.89 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: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -1.69
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4