N-[(3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 643592
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cc(cc(c1)C)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C21H25FN2O/c1-14-4-6-18(7-5-14)20-12-24(13-21(20)23-16(3)25)11-17-8-15(2)9-19(22)10-17/h4-10,20-21H,11-13H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: KESOJCPFBOQVFV-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-fluoro-5-methylbenzyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.242572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9161104
• LogD (pH = 7.4): 2.6853788
• Log P: 3.6673794
• 摩尔折射率: 99.3711 cm^3
• 极化性: 37.993153 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4