2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 458124
• 分子式: C25H27FN6O3
• 平均质量: 478.5186832
• 单一同位素质量: 478.21286697
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C)Cc1cccnc1
• InChI: InChI=1S/C25H27FN6O3/c1-31(14-18-4-6-20(26)7-5-18)22-9-11-24(30-29-22)35-17-25(34)32(15-19-3-2-12-27-13-19)16-21-8-10-23(33)28-21/h2-7,9,11-13,21H,8,10,14-17H2,1H3,(H,28,33)/t21-/m0/s1
• InChIKey: DKPMKRCDAIPVPZ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.514768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.643227
• LogD (pH = 7.4): 1.7150751
• Log P: 1.7160925
• 摩尔折射率: 130.2272 cm^3
• 极化性: 48.465942 Å^3
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.57
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 10