N-[(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 737984
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1cc(c(cc1)OCC)OC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(c(c1)OC)OCC
• InChI: InChI=1S/C19H30N2O3/c1-5-7-16-12-21(13-17(16)20-14(3)22)11-15-8-9-18(24-6-2)19(10-15)23-4/h8-10,16-17H,5-7,11-13H2,1-4H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: WYJLMIIARXKKQG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(4-ethoxy-3-methoxybenzyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.46
• LOG S: -3.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.27522314
• LogD (pH = 7.4): 1.4972876
• Log P: 2.2946336
• 摩尔折射率: 95.8543 cm^3
• 极化性: 37.62315 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.45926
• 质子受体: 4
• 质子供体: 1