(3R,4S)-1-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 778804
• 分子式: C13H24N4
• 平均质量: 236.35646
• 单一同位素质量: 236.20009679
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)CCC)Cc1nc[nH]c1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1nc[nH]c1
• InChI: InChI=1S/C13H24N4/c1-4-5-11-7-17(9-13(11)16(2)3)8-12-6-14-10-15-12/h6,10-11,13H,4-5,7-9H2,1-3H3,(H,14,15)/t11-,13-/m0/s1
• InChIKey: XSANLIXFXYZWHP-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.908916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8658247
• LogD (pH = 7.4): -1.117722
• Log P: 1.2129518
• 摩尔折射率: 71.2374 cm^3
• 极化性: 27.887634 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.46
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5