(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 660758
• 分子式: C16H22ClFN2O
• 平均质量: 312.8100832
• 单一同位素质量: 312.14046923
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H22ClFN2O/c1-4-5-12-9-20(10-15(12)19(2)3)16(21)11-6-7-14(18)13(17)8-11/h6-8,12,15H,4-5,9-10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: BVHVKSTYGAHGHA-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-chloro-4-fluorobenzoyl)-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): 0.12688607
• LogD (pH = 7.4): 1.695041
• Log P: 3.3532922
• 摩尔折射率: 84.1551 cm^3
• 极化性: 32.107204 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: 2.77
• LOG S: -3.85
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4