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

• ChemBase编号: 445756
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1nn(c(=O)cc1)C)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H17N5O4/c1-20-15(23)6-5-12(19-20)16(24)21-9-13-14(10-21)26-17(25)22(13)8-11-4-2-3-7-18-11/h2-7,13-14H,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: TXUJRGZQBIEPQH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aS,6aR)-2-oxo-3-(pyridin-2-ylmethyl)-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)-2-oxo-3-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)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): -0.2612098
• LogD (pH = 7.4): -0.24385718
• Log P: -0.24363106
• 摩尔折射率: 89.9944 cm^3
• 极化性: 34.26264 Å^3
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.29
• LOG S: 0.15
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 3