N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 595812
• 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)NCC)c(onc1C)C
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H26N4O3/c1-5-7-8-9-22-11-14(10-15(22)17(23)19-6-2)20-18(24)16-12(3)21-25-13(16)4/h14-15H,5-6,9-11H2,1-4H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: LNSPPHWRZNNABR-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.427454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24694154
• LogD (pH = 7.4): 0.6731079
• Log P: 0.68244827
• 摩尔折射率: 96.7814 cm^3
• 极化性: 35.7313 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: 0.59
• LOG S: -2.23
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7