(2S,4R)-4-amino-N-ethyl-1-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 554898
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)CC2=C(c3sccc3)CCC2=O)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CC1=C(CCC1=O)c1cccs1)N
• InChI: InChI=1S/C18H23N3O3S/c1-2-20-18(24)14-8-11(19)10-21(14)17(23)9-13-12(5-6-15(13)22)16-4-3-7-25-16/h3-4,7,11,14H,2,5-6,8-10,19H2,1H3,(H,20,24)/t11-,14+/m1/s1
• InChIKey: VWACHSBLGTUOEU-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.191664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6479435
• LogD (pH = 7.4): -1.3051485
• Log P: 0.24521501
• 摩尔折射率: 96.0595 cm^3
• 极化性: 37.191532 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: 0.57
• LOG S: -2.32
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5