(3S,4R)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 722318
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)c2c(F)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c1-22(2)19-13-23(20(24)16-6-4-5-7-18(16)21)12-17(19)14-8-10-15(25-3)11-9-14/h4-11,17,19H,12-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: NEZLWNOHZDFUEQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.041198283
• LogD (pH = 7.4): 1.709613
• Log P: 2.836243
• 摩尔折射率: 96.7065 cm^3
• 极化性: 36.77119 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4