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

• ChemBase编号: 398187
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)c1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H20N6/c1-19-7-5-11-9-21(10-13(11)19)14-4-3-12(17-18-14)15-16-6-8-20(15)2/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: SVCALXDAQVUCLC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: (3aS,6aS)-1-methyl-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): -2.067861
• LogD (pH = 7.4): -0.3644759
• Log P: 0.9667685
• 摩尔折射率: 94.3581 cm^3
• 极化性: 31.492 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.59
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2