ethyl 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 457081
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H23N3O4/c1-5-21-14(20)13-8-22-15(17-13)18-6-11(9(2)3)12(7-18)16-10(4)19/h8-9,11-12H,5-7H2,1-4H3,(H,16,19)/t11-,12+/m0/s1
• InChIKey: CBWCOFOPCQKDCH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.779242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6345422
• LogD (pH = 7.4): 1.6345422
• Log P: 1.4345423
• 摩尔折射率: 80.5974 cm^3
• 极化性: 30.861412 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 0.43
• LOG S: -1.82
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6