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

• ChemBase编号: 668945
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C17H23N5O5/c23-15-3-2-12(18-19-15)16(24)21-10-13-14(11-21)27-17(25)22(13)5-1-4-20-6-8-26-9-7-20/h2-3,13-14H,1,4-11H2,(H,19,23)/t13-,14+/m0/s1
• InChIKey: BGBNBONGBRHFKK-UONOGXRCSA-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]-2,3-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]-2H-pyridazin-3-one
• 别名: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 9.696836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4199777
• LogD (pH = 7.4): -1.2763933
• Log P: -1.1954759
• 摩尔折射率: 95.1232 cm^3
• 极化性: 36.31054 Å^3
• 极化表面积: 103.78 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: 1
• Log P: -2.47
• LOG S: -1.15
• 极化表面积: 108.07 Å^2
• 可自由旋转的化学键: 5