(2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 539100
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1O)OC)N
• InChI: InChI=1S/C15H21N3O4/c1-3-17-14(20)11-7-9(16)8-18(11)15(21)10-5-4-6-12(22-2)13(10)19/h4-6,9,11,19H,3,7-8,16H2,1-2H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: UTDIXZQUFNMEOJ-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.572875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.831733
• LogD (pH = 7.4): -1.5398238
• Log P: -0.6261859
• 摩尔折射率: 81.1877 cm^3
• 极化性: 31.235006 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: -0.85
• LOG S: -2.03
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4