1,5-dimethyl (2S)-2-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}pentanedioate

• ChemBase编号: 354502
• 分子式: C21H25FN4O6
• 平均质量: 448.4448032
• 单一同位素质量: 448.17581276
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)N[C@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C)CCC(=O)OC
• InChI: InChI=1S/C21H25FN4O6/c1-26(12-14-4-6-15(22)7-5-14)17-9-10-19(25-24-17)32-13-18(27)23-16(21(29)31-3)8-11-20(28)30-2/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,23,27)/t16-/m0/s1
• InChIKey: QTARJZHYUVCERG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-{2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamido}pentanedioate
• 别名: dimethyl N-[({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetyl]-L-glutamate

理论计算性质

JChem

• Acid pKa: 11.535024
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6617744
• LogD (pH = 7.4): 1.6623322
• Log P: 1.6623678
• 摩尔折射率: 113.8228 cm^3
• 极化性: 42.795216 Å^3
• 极化表面积: 119.95 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.08
• 极化表面积: 119.95 Å^2
• 可自由旋转的化学键: 11