3-{[(4-fluorophenyl)methyl]amino}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 516964
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(NCc3ccc(F)cc3)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-24-12-18(10-19(24)13-25)23-20(26)15-3-2-4-17(9-15)22-11-14-5-7-16(21)8-6-14/h2-9,18-19,22,25H,10-13H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: BFCSFENLELDISV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]amino}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]amino}-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 3-[(4-fluorobenzyl)amino]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.848371
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67645043
• LogD (pH = 7.4): 1.0797111
• Log P: 1.7240268
• 摩尔折射率: 101.6041 cm^3
• 极化性: 37.86029 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6