N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 508420
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3cscc3)C2)C(=O)NCC)c(onc1C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccsc1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H24N4O3S/c1-4-19-17(23)15-7-14(9-22(15)8-13-5-6-26-10-13)20-18(24)16-11(2)21-25-12(16)3/h5-6,10,14-15H,4,7-9H2,1-3H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1
• InChIKey: PHXYOYYTBGNSFE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: (4R)-4-{[(3,5-dimethylisoxazol-4-yl)carbonyl]amino}-N-ethyl-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.424571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.074760854
• LogD (pH = 7.4): 0.6534723
• Log P: 0.67828155
• 摩尔折射率: 100.8178 cm^3
• 极化性: 37.735294 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.44
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6