N-[(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 411383
• 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)OC)COC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C19H30N2O3/c1-5-6-16-11-21(12-18(16)20-14(2)22)10-15-7-8-19(24-4)17(9-15)13-23-3/h7-9,16,18H,5-6,10-13H2,1-4H3,(H,20,22)/t16-,18-/m1/s1
• InChIKey: YVZAURPXWFPJCL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[4-methoxy-3-(methoxymethyl)benzyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.436273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72464776
• LogD (pH = 7.4): 1.0482408
• Log P: 1.9712737
• 摩尔折射率: 96.2096 cm^3
• 极化性: 37.63199 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.22
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8