2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 714861
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H24ClFN2O/c1-4-6-12-10-21(11-16(12)20(2)3)17(22)9-13-14(18)7-5-8-15(13)19/h5,7-8,12,16H,4,6,9-11H2,1-3H3/t12-,16-/m1/s1
• InChIKey: XRJBJMRKVWCQAV-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.10682059
• LogD (pH = 7.4): 1.6747314
• Log P: 3.3334575
• 摩尔折射率: 88.2065 cm^3
• 极化性: 34.130447 Å^3
• 极化表面积: 23.55 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: 2.85
• LOG S: -4.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5