N-[(3R,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 415076
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(=O)C2CCCC2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2sc(nc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCCC1)NC(=O)c1cnc(s1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-19-16(23)14-8-13(21-17(24)15-9-20-11(2)26-15)10-22(14)18(25)12-6-4-5-7-12/h9,12-14H,3-8,10H2,1-2H3,(H,19,23)(H,21,24)/t13-,14+/m1/s1
• InChIKey: VUCOTHPNZLQJGR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentanecarbonyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
• 别名: (4R)-1-(cyclopentylcarbonyl)-N-ethyl-4-{[(2-methyl-1,3-thiazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.220874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2878864
• LogD (pH = 7.4): 0.28801218
• Log P: 0.28801438
• 摩尔折射率: 98.2218 cm^3
• 极化性: 37.714252 Å^3
• 极化表面积: 91.4 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: 0.34
• LOG S: -3.56
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5