N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide

• ChemBase编号: 826947
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-21-12-15(11-16(21)13-22)20-19(23)14-7-9-18(10-8-14)24-17-5-3-2-4-6-17/h2-10,15-16,22H,11-13H2,1H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: GHQPLRBGWSWVMR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.757512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45617646
• LogD (pH = 7.4): 1.2883162
• Log P: 1.8843608
• 摩尔折射率: 92.8221 cm^3
• 极化性: 35.951378 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5