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

• ChemBase编号: 769366
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(c2ncc(cn2)F)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(cn1)F
• InChI: InChI=1S/C17H21FN4O/c1-21(2)16-11-22(17-19-8-13(18)9-20-17)10-15(16)12-4-6-14(23-3)7-5-12/h4-9,15-16H,10-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: BNUJZDOCYDFYMZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7486053
• LogD (pH = 7.4): 0.8866849
• Log P: 2.4015698
• 摩尔折射率: 88.8736 cm^3
• 极化性: 33.225006 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.94
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4