N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 529486
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C19H30N2O3S/c1-6-7-14-10-21(12-16(14)20-13(2)22)11-15-8-18(24-4)19(25-5)9-17(15)23-3/h8-9,14,16H,6-7,10-12H2,1-5H3,(H,20,22)/t14-,16-/m1/s1
• InChIKey: HJCANIIPQYXYHO-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.359534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5141739
• LogD (pH = 7.4): 2.175691
• Log P: 2.5660427
• 摩尔折射率: 103.8646 cm^3
• 极化性: 40.670498 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: 2.6
• LOG S: -4.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8