(3aS,6aR)-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 624190
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1noc(c1)C(C)C)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H20N4O4/c1-11(2)15-7-13(20-26-15)17(23)21-9-14-16(10-21)25-18(24)22(14)8-12-5-3-4-6-19-12/h3-7,11,14,16H,8-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CYOBOODEDGRHHG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-isopropylisoxazol-3-yl)carbonyl]-3-(pyridin-2-ylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3206986
• LogD (pH = 7.4): 1.3380512
• Log P: 1.3382773
• 摩尔折射率: 91.3949 cm^3
• 极化性: 34.89033 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.81
• LOG S: -1.12
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4