N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-methoxy-6-methylbenzamide

• ChemBase编号: 551586
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1c(OC)cccc1C)N[C@H]1CN(C(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1c(C)cccc1OC)C(=O)C
• InChI: InChI=1S/C18H26N2O3/c1-5-7-14-10-20(13(3)21)11-15(14)19-18(22)17-12(2)8-6-9-16(17)23-4/h6,8-9,14-15H,5,7,10-11H2,1-4H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: VAPOSZIAHOYZGG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-methoxy-6-methylbenzamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-methoxy-6-methylbenzamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-2-methoxy-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.587303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9655137
• LogD (pH = 7.4): 1.965514
• Log P: 1.965514
• 摩尔折射率: 90.0128 cm^3
• 极化性: 34.504707 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5