(3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 646655
• 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)Cc1ncc[nH]1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1[nH]ccn1
• InChI: InChI=1S/C13H24N4/c1-4-5-11-8-17(9-12(11)16(2)3)10-13-14-6-7-15-13/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,14,15)/t11-,12-/m1/s1
• InChIKey: LHMQXVRBYHUUGL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 12.619003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.856234
• LogD (pH = 7.4): -1.1096175
• Log P: 1.2046462
• 摩尔折射率: 71.0866 cm^3
• 极化性: 27.888445 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: 1.25
• LOG S: -0.98
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5