(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-(prop-2-en-1-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 678348
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC=C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: C=CCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-2-7-19-16(22)20-10-14-15(11-20)24-17(23)21(14)8-6-12-4-3-5-13(18)9-12/h2-5,9,14-15H,1,6-8,10-11H2,(H,19,22)/t14-,15+/m0/s1
• InChIKey: BPXPALGHRLPLSV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-(prop-2-en-1-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-N-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-allyl-3-[2-(3-chlorophenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620704
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2969375
• LogD (pH = 7.4): 2.2969375
• Log P: 2.2969375
• 摩尔折射率: 90.4841 cm^3
• 极化性: 35.0512 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5