2-[3-({[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 701156
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-24-21(27)14-16-4-2-6-19(13-16)25-22(28)26-20-7-3-5-17(20)12-15-8-10-18(23)11-9-15/h2,4,6,8-11,13,17,20H,3,5,7,12,14H2,1H3,(H,24,27)(H2,25,26,28)/t17-,20-/m0/s1
• InChIKey: UVCWKHJMNOSWAL-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-{3-[({[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.485521
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5963178
• LogD (pH = 7.4): 3.5963173
• Log P: 3.5963178
• 摩尔折射率: 108.3181 cm^3
• 极化性: 40.80472 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.51
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6