6-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 416853
• 分子式: C18H25N5O5
• 平均质量: 391.4216
• 单一同位素质量: 391.18556893
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H25N5O5/c1-20-16(24)4-3-13(19-20)17(25)22-11-14-15(12-22)28-18(26)23(14)6-2-5-21-7-9-27-10-8-21/h3-4,14-15H,2,5-12H2,1H3/t14-,15+/m0/s1
• InChIKey: FQEFPAHMPCLWLM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carbonyl]-2-methylpyridazin-3-one
• 别名: (3aS*,6aR*)-5-[(1-methyl-6-oxo-1,6-dihydropyridazin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.196297
• LogD (pH = 7.4): -1.050798
• Log P: -0.97179985
• 摩尔折射率: 100.0199 cm^3
• 极化性: 38.134808 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.7
• LOG S: -1.06
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 5