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

• ChemBase编号: 510891
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Cc1onc(c1)C)C2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H18N4O4/c1-11-6-13(25-19-11)7-16(22)20-9-14-15(10-20)24-17(23)21(14)8-12-4-2-3-5-18-12/h2-6,14-15H,7-10H2,1H3/t14-,15+/m0/s1
• InChIKey: XVYLLBKSNUQHLQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(3-methylisoxazol-5-yl)acetyl]-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): -0.12067634
• LogD (pH = 7.4): -0.103319034
• Log P: -0.10309286
• 摩尔折射率: 86.142 cm^3
• 极化性: 33.2563 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: -0.16
• LOG S: -1.57
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4