methyl (1R,5S,6R)-6-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 583595
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3cc(=O)n(nc3)C)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N5O3/c1-19-16(23)7-12(8-18-19)21-5-3-20(4-6-21)9-13-14-10-22(11-15(13)14)17(24)25-2/h7-8,13-15H,3-6,9-11H2,1-2H3/t13-,14-,15+
• InChIKey: JPKHRJYGNREWQY-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-{[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-{[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7253659
• LogD (pH = 7.4): -1.9762815
• Log P: -0.8398792
• 摩尔折射率: 94.7048 cm^3
• 极化性: 35.443363 Å^3
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.4
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4