N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-4-methoxybenzamide

• ChemBase编号: 592582
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCO)CCC)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)OC)CCO
• InChI: InChI=1S/C17H26N2O3/c1-3-4-14-11-19(9-10-20)12-16(14)18-17(21)13-5-7-15(22-2)8-6-13/h5-8,14,16,20H,3-4,9-12H2,1-2H3,(H,18,21)/t14-,16-/m0/s1
• InChIKey: LDZXWEUAAATYNZ-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.015084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2411634
• LogD (pH = 7.4): 0.5256382
• Log P: 1.5350962
• 摩尔折射率: 86.9927 cm^3
• 极化性: 33.669468 Å^3

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.38