(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 602318
• 分子式: C16H24ClFN2
• 平均质量: 298.8265632
• 单一同位素质量: 298.16120468
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)F)Cl)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C16H24ClFN2/c1-11(2)13-9-20(10-16(13)19(3)4)8-12-5-6-15(18)14(17)7-12/h5-7,11,13,16H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: MAPXWUIZSCPOOF-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-chloro-4-fluorobenzyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32683963
• LogD (pH = 7.4): 1.5189929
• Log P: 3.8391469
• 摩尔折射率: 83.7736 cm^3
• 极化性: 32.60432 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.43
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4