(3R,4S)-N,N-dimethyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 490987
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)CCC)Cc1cnc(nc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1cnc(nc1)C
• InChI: InChI=1S/C15H26N4/c1-5-6-14-10-19(11-15(14)18(3)4)9-13-7-16-12(2)17-8-13/h7-8,14-15H,5-6,9-11H2,1-4H3/t14-,15-/m0/s1
• InChIKey: CTOZOYSEUIHPIH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-N,N-dimethyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-N,N-dimethyl-1-[(2-methyl-5-pyrimidinyl)methyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9011489
• LogD (pH = 7.4): -0.5589038
• Log P: 1.7698123
• 摩尔折射率: 80.0935 cm^3
• 极化性: 31.052462 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -0.74
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5