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

• ChemBase编号: 402968
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1(C(=O)c2nn(cc2)CC)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H27N5O4/c1-2-22-7-4-14(19-22)17(24)21-12-15-16(13-21)27-18(25)23(15)6-3-5-20-8-10-26-11-9-20/h4,7,15-16H,2-3,5-6,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: IMIGPOYWVKEKPV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(1-ethylpyrazole-3-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2813236
• LogD (pH = 7.4): -0.1358236
• Log P: -0.056825362
• 摩尔折射率: 109.4851 cm^3
• 极化性: 37.715424 Å^3
• 极化表面积: 80.14 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: -2.15
• LOG S: -1.43
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6