(3R,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 708526
• 分子式: C15H18ClF3N2O
• 平均质量: 334.7644296
• 单一同位素质量: 334.10597555
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H18ClF3N2O/c1-2-3-9-7-21(8-13(9)20)14(22)11-6-10(15(17,18)19)4-5-12(11)16/h4-6,9,13H,2-3,7-8,20H2,1H3/t9-,13-/m0/s1
• InChIKey: MJQRDERDGJCFAE-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.29287887
• LogD (pH = 7.4): 1.2908957
• Log P: 3.2728105
• 摩尔折射率: 79.8431 cm^3
• 极化性: 29.88922 Å^3
• 极化表面积: 46.33 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: 1
• Log P: 3.44
• LOG S: -4.58
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4