(3S,4R)-4-(4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 330941
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(c2cc(ncn2)OC)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)c1ncnc(c1)OC
• InChI: InChI=1S/C18H24N4O2/c1-21(2)16-11-22(17-9-18(24-4)20-12-19-17)10-15(16)13-5-7-14(23-3)8-6-13/h5-9,12,15-16H,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: OJBRIKMLOBDMBW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-1-(6-methoxy-4-pyrimidinyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.612988
• LogD (pH = 7.4): 1.0372055
• Log P: 2.6113257
• 摩尔折射率: 95.8014 cm^3
• 极化性: 36.07255 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.37
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5