(3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 537757
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1ncnc(c1)COC
• InChI: InChI=1S/C15H26N4O/c1-5-6-12-8-19(9-14(12)18(2)3)15-7-13(10-20-4)16-11-17-15/h7,11-12,14H,5-6,8-10H2,1-4H3/t12-,14-/m0/s1
• InChIKey: LZFNOOGEISPOQC-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[6-(methoxymethyl)-4-pyrimidinyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2959702
• LogD (pH = 7.4): 0.13308935
• Log P: 2.0447927
• 摩尔折射率: 82.7134 cm^3
• 极化性: 31.414642 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.08
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6