N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propylsulfanyl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 555535
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oncc2)C1)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccno1
• InChI: InChI=1S/C16H24N4O4S/c1-3-7-25-10-14(21)20-9-11(8-12(20)15(22)17-4-2)19-16(23)13-5-6-18-24-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,22)(H,19,23)/t11-,12-/m0/s1
• InChIKey: RBPUBFDEHZWERV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propylsulfanyl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propylsulfanyl)acetyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• 别名: (4S)-N-ethyl-4-[(isoxazol-5-ylcarbonyl)amino]-1-[(propylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.548677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.621543
• LogD (pH = 7.4): -0.6215699
• Log P: -0.6215426
• 摩尔折射率: 95.3089 cm^3
• 极化性: 36.128277 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 8