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

• ChemBase编号: 744426
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cnc(nc1)OC)CCCN1CCOCC1
• Canonical SMILES: COc1ncc(cn1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C18H27N5O4/c1-25-17-19-9-14(10-20-17)11-22-12-15-16(13-22)27-18(24)23(15)4-2-3-21-5-7-26-8-6-21/h9-10,15-16H,2-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: GRIDTVTYUVWWAC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-methoxypyrimidin-5-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-[(2-methoxypyrimidin-5-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(2-methoxypyrimidin-5-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7018852
• LogD (pH = 7.4): -0.07666128
• Log P: 0.013665038
• 摩尔折射率: 98.9495 cm^3
• 极化性: 38.526478 Å^3
• 极化表面积: 80.26 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: 8
• 质子供体: 0
• Log P: -0.7
• LOG S: -1.66
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7