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

• ChemBase编号: 570705
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(c2nc(ncc2CC)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: CCc1cnc(nc1N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1)C
• InChI: InChI=1S/C19H29N5O3/c1-3-15-11-20-14(2)21-18(15)23-12-16-17(13-23)27-19(25)24(16)6-4-5-22-7-9-26-10-8-22/h11,16-17H,3-10,12-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: FPVBKKZGKGBJHF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(5-ethyl-2-methylpyrimidin-4-yl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-ethyl-2-methylpyrimidin-4-yl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(5-ethyl-2-methylpyrimidin-4-yl)-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): -0.24559166
• LogD (pH = 7.4): 1.6714716
• Log P: 1.7804983
• 摩尔折射率: 103.0063 cm^3
• 极化性: 39.118347 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: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.5
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6