(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 578674
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc(cc1)F)F)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N2O/c1-23(2)20-13-24(11-15-4-7-16(21)10-19(15)22)12-18(20)14-5-8-17(25-3)9-6-14/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m0/s1
• InChIKey: NKVWAAANKPGULO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,4-difluorobenzyl)-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): 0.28147858
• LogD (pH = 7.4): 1.8090764
• Log P: 3.622349
• 摩尔折射率: 96.5938 cm^3
• 极化性: 36.877728 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5