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

• ChemBase编号: 777799
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(on1)CC(C)C)CCCN1CCOCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1)C
• InChI: InChI=1S/C19H31N5O4/c1-14(2)10-18-20-17(21-28-18)13-23-11-15-16(12-23)27-19(25)24(15)5-3-4-22-6-8-26-9-7-22/h14-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: QDUUWTDRVYKNHM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-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-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-isobutyl-1,2,4-oxadiazol-3-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): -3.7638907E-4
• LogD (pH = 7.4): 1.1786509
• Log P: 1.2580932
• 摩尔折射率: 104.22 cm^3
• 极化性: 40.199223 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.08
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8