3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 449589
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-5-6-16(20-19-12)18-17(23)14-4-2-3-13(9-14)10-21-8-7-15(22)11-21/h2-6,9,15,22H,7-8,10-11H2,1H3,(H,18,20,23)/t15-/m0/s1
• InChIKey: SAKRSRXJXPMUJF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.5340188
• LogD (pH = 7.4): 0.20787504
• Log P: 0.79301256
• 摩尔折射率: 91.6045 cm^3
• 极化性: 33.54406 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.137783
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: -0.23
• LOG S: -2.59
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2