(2S,4S)-4-amino-N-ethyl-1-[4-(hydroxymethyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 585123
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)CO)N
• InChI: InChI=1S/C15H21N3O3/c1-2-17-14(20)13-7-12(16)8-18(13)15(21)11-5-3-10(9-19)4-6-11/h3-6,12-13,19H,2,7-9,16H2,1H3,(H,17,20)/t12-,13-/m0/s1
• InChIKey: YFGUJTGRLOWWRH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[4-(hydroxymethyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[4-(hydroxymethyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[4-(hydroxymethyl)benzoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 极化性: 30.533125 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.7114725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8210535
• LogD (pH = 7.4): -2.6189904
• Log P: -0.88141245
• 摩尔折射率: 79.5595 cm^3

Provided by Chembridge

• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: -2.4
• LOG S: -0.58