3-[(3aS,6aS)-1-(2-fluorobenzoyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 673911
• 分子式: C21H21FN6O
• 平均质量: 392.4294432
• 单一同位素质量: 392.17608754
• SMILES: N1(C(=O)c2c(F)cccc2)[C@@H]2CN(c3nnc(c4n(ccn4)C)cc3)C[C@@H]2CC1
• Canonical SMILES: Fc1ccccc1C(=O)N1CC[C@@H]2[C@H]1CN(C2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C21H21FN6O/c1-26-11-9-23-20(26)17-6-7-19(25-24-17)27-12-14-8-10-28(18(14)13-27)21(29)15-4-2-3-5-16(15)22/h2-7,9,11,14,18H,8,10,12-13H2,1H3/t14-,18+/m0/s1
• InChIKey: RGHYZEQRKHGDRM-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-(2-fluorobenzoyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[(3aS,6aS)-1-(2-fluorobenzoyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: (3aS,6aS)-1-(2-fluorobenzoyl)-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1885893
• LogD (pH = 7.4): 2.1905146
• Log P: 2.1905391
• 摩尔折射率: 119.5162 cm^3
• 极化性: 40.234486 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3