(2S)-1-({4-[6-(dimethylamino)pyridazin-3-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 604594
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1([C@H](C(=O)O)CCC1)Cc1ccc(c2nnc(N(C)C)cc2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1ccc(cc1)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C18H22N4O2/c1-21(2)17-10-9-15(19-20-17)14-7-5-13(6-8-14)12-22-11-3-4-16(22)18(23)24/h5-10,16H,3-4,11-12H2,1-2H3,(H,23,24)/t16-/m0/s1
• InChIKey: UVMXOHFITJLKMJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({4-[6-(dimethylamino)pyridazin-3-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-({4-[6-(dimethylamino)pyridazin-3-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• 别名: 1-{4-[6-(dimethylamino)pyridazin-3-yl]benzyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.4759864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18910444
• LogD (pH = 7.4): -0.18291621
• Log P: -0.18256655
• 摩尔折射率: 95.1843 cm^3
• 极化性: 36.667427 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.79
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5