(2S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 530832
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1csc(c1)C(=O)C)N
• InChI: InChI=1S/C15H21N3O3S/c1-3-17-15(21)12-6-11(16)7-18(12)14(20)5-10-4-13(9(2)19)22-8-10/h4,8,11-12H,3,5-7,16H2,1-2H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: WNMBGDVLYOVOBA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[2-(5-acetylthiophen-3-yl)acetyl]-4-amino-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[(5-acetyl-3-thienyl)acetyl]-4-amino-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.593876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.556527
• LogD (pH = 7.4): -2.2137318
• Log P: -0.6633684
• 摩尔折射率: 84.0877 cm^3
• 极化性: 32.579582 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.22
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5