(3S,4R)-1-(2,5-difluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 379635
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: N1(C(=O)c2c(ccc(c2)F)F)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(F)ccc1F
• InChI: InChI=1S/C16H22F2N2O/c1-4-5-11-9-20(10-15(11)19(2)3)16(21)13-8-12(17)6-7-14(13)18/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-,15-/m1/s1
• InChIKey: QBMKKISLIRQAIY-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-difluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,5-difluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,5-difluorobenzoyl)-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): -0.33445638
• LogD (pH = 7.4): 1.2336987
• Log P: 2.8919494
• 摩尔折射率: 79.5667 cm^3
• 极化性: 29.891073 Å^3
• 极化表面积: 23.55 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: 1.59
• LOG S: -2.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4