2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 601206
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H32FN3O2/c1-23(11-17-5-7-20(22)8-6-17)15-21(27)25-13-18(19(14-25)16-26)12-24-9-3-2-4-10-24/h5-8,18-19,26H,2-4,9-16H2,1H3/t18-,19-/m1/s1
• InChIKey: IYPZMGRRAYGTEJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[N-(4-fluorobenzyl)-N-methylglycyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8187833
• LogD (pH = 7.4): -1.001811
• Log P: 1.0803493
• 摩尔折射率: 106.5301 cm^3
• 极化性: 41.028732 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.72
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7