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

• ChemBase编号: 714072
• 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(c1ncncc1CCC)C2)CCCN1CCOCC1
• Canonical SMILES: CCCc1cncnc1N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-2-4-15-11-20-14-21-18(15)23-12-16-17(13-23)27-19(25)24(16)6-3-5-22-7-9-26-10-8-22/h11,14,16-17H,2-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: YNHNKCSHAQPSNT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(5-propylpyrimidin-4-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(5-propylpyrimidin-4-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-(5-propylpyrimidin-4-yl)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): 0.23544732
• LogD (pH = 7.4): 1.5740415
• Log P: 1.6562136
• 摩尔折射率: 102.9829 cm^3
• 极化性: 39.19278 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.4
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7