(2S,4S)-4-amino-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 860693
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)CCC(O)(C)C)N
• InChI: InChI=1S/C19H29N3O3/c1-4-21-17(23)16-11-15(20)12-22(16)18(24)14-7-5-6-13(10-14)8-9-19(2,3)25/h5-7,10,15-16,25H,4,8-9,11-12,20H2,1-3H3,(H,21,23)/t15-,16-/m0/s1
• InChIKey: LFULZAFZVHOBEF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.078076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3906717
• LogD (pH = 7.4): -1.188609
• Log P: 0.5489691
• 摩尔折射率: 97.9725 cm^3
• 极化性: 37.811935 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.31
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6