3-methyl-N-[(3R,5S)-1-(pent-2-yn-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 743904
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CC#CCC)C(=O)NC(C)C)onc(c1)C
• Canonical SMILES: CCC#CCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1onc(c1)C
• InChI: InChI=1S/C18H26N4O3/c1-5-6-7-8-22-11-14(10-15(22)17(23)19-12(2)3)20-18(24)16-9-13(4)21-25-16/h9,12,14-15H,5,8,10-11H2,1-4H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1
• InChIKey: LDYNEAZMULHAHF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,5S)-1-(pent-2-yn-1-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: (4R)-N-isopropyl-4-{[(3-methylisoxazol-5-yl)carbonyl]amino}-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.592251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37813544
• LogD (pH = 7.4): 0.8099013
• Log P: 0.8194631
• 摩尔折射率: 95.928 cm^3
• 极化性: 35.809338 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.09
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7