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

• ChemBase编号: 573462
• 分子式: C17H22ClF3N2O
• 平均质量: 362.8175896
• 单一同位素质量: 362.13727567
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H22ClF3N2O/c1-4-5-11-9-23(10-15(11)22(2)3)16(24)13-8-12(17(19,20)21)6-7-14(13)18/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-,15-/m1/s1
• InChIKey: RXOCMLROFDTYTG-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-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): 0.8620328
• LogD (pH = 7.4): 2.4301877
• Log P: 4.0884385
• 摩尔折射率: 89.9124 cm^3
• 极化性: 33.519398 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: 3.87
• LOG S: -5.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5