(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 470097
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: N1(c2ncc(cc2F)Cl)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)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H21ClFN3O/c1-22(2)17-11-23(18-16(20)8-13(19)9-21-18)10-15(17)12-4-6-14(24-3)7-5-12/h4-9,15,17H,10-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: QJVLEOSZPMQVQR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47018212
• LogD (pH = 7.4): 2.1004677
• Log P: 3.627124
• 摩尔折射率: 95.2247 cm^3
• 极化性: 35.998886 Å^3
• 极化表面积: 28.6 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: 3.0
• LOG S: -3.31
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4