(3aS,6aR)-5-[(6-methylpyridin-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 663794
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(ccc1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-15-4-2-5-16(20-15)12-22-13-17-18(14-22)26-19(24)23(17)7-3-6-21-8-10-25-11-9-21/h2,4-5,17-18H,3,6-14H2,1H3/t17-,18+/m0/s1
• InChIKey: YSMUQICKQNEZEL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(6-methylpyridin-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(6-methylpyridin-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(6-methylpyridin-2-yl)methyl]-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3702271
• LogD (pH = 7.4): 0.31818613
• Log P: 0.41123027
• 摩尔折射率: 97.7884 cm^3
• 极化性: 38.605793 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -1.05
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6