N-[(3S,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 314163
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C18H27ClN2O3/c1-5-6-13-9-21(11-16(13)20-12(2)22)10-14-7-15(19)18(24-4)8-17(14)23-3/h7-8,13,16H,5-6,9-11H2,1-4H3,(H,20,22)/t13-,16-/m1/s1
• InChIKey: ILNSDYVRFQSEPD-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-chloro-2,4-dimethoxybenzyl)-4-propylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.700376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7866975
• LogD (pH = 7.4): 2.307272
• Log P: 2.5418704
• 摩尔折射率: 95.9105 cm^3
• 极化性: 37.67473 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7