(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 556057
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)F)OC)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H27FN2O2/c1-23(2)20-14-24(12-15-5-10-19(22)21(11-15)26-4)13-18(20)16-6-8-17(25-3)9-7-16/h5-11,18,20H,12-14H2,1-4H3/t18-,20+/m0/s1
• InChIKey: LKUKZYFSORNRDE-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(4-fluoro-3-methoxybenzyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11506224
• LogD (pH = 7.4): 1.4211553
• Log P: 3.321976
• 摩尔折射率: 102.8406 cm^3
• 极化性: 39.738014 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.2
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6