(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 590039
• 分子式: C16H24ClFN2
• 平均质量: 298.8265632
• 单一同位素质量: 298.16120468
• SMILES: c1(CN2C[C@H]([C@@H](C2)N(C)C)CCC)c(F)cccc1Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H24ClFN2/c1-4-6-12-9-20(11-16(12)19(2)3)10-13-14(17)7-5-8-15(13)18/h5,7-8,12,16H,4,6,9-11H2,1-3H3/t12-,16-/m1/s1
• InChIKey: APNLMZZIMWZFKQ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-chloro-6-fluorobenzyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5341007
• LogD (pH = 7.4): 1.7044055
• Log P: 3.9966965
• 摩尔折射率: 83.826 cm^3
• 极化性: 32.584644 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.12
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5