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

• ChemBase编号: 610898
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(cc(n1)C)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N5O3/c1-14-10-15(2)21-18(20-14)13-23-11-16-17(12-23)27-19(25)24(16)5-3-4-22-6-8-26-9-7-22/h10,16-17H,3-9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KJGZHIPSAFLWQG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(4,6-dimethylpyrimidin-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-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(4,6-dimethylpyrimidin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9659282
• LogD (pH = 7.4): 0.2436143
• Log P: 0.3234921
• 摩尔折射率: 101.234 cm^3
• 极化性: 39.49545 Å^3
• 极化表面积: 71.03 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: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.69
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6