N-[(3R,4S)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 733761
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C[C@H](NC(=O)C)[C@H](C1)CCC)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C20H32N2O3/c1-5-6-17-11-22(12-19(17)21-15(4)24)10-16-7-8-20(25-14(2)3)18(9-16)13-23/h7-9,14,17,19,23H,5-6,10-13H2,1-4H3,(H,21,24)/t17-,19-/m0/s1
• InChIKey: CHTPEMVZQRFAKY-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.615144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59099346
• LogD (pH = 7.4): 1.1820382
• Log P: 2.10153
• 摩尔折射率: 100.6258 cm^3
• 极化性: 39.400757 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8