(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 453367
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)CCC)Cc1cnc(nc1)COC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1cnc(nc1)COC
• InChI: InChI=1S/C16H28N4O/c1-5-6-14-10-20(11-15(14)19(2)3)9-13-7-17-16(12-21-4)18-8-13/h7-8,14-15H,5-6,9-12H2,1-4H3/t14-,15-/m0/s1
• InChIKey: FDLTVANBXJPCOU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-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): -2.1046116
• LogD (pH = 7.4): -0.77969223
• Log P: 1.5402426
• 摩尔折射率: 86.5469 cm^3
• 极化性: 33.648453 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -0.82
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7