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

• ChemBase编号: 732083
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H26N4/c1-5-6-12-7-18(9-14(12)17(3)4)8-13-11(2)15-10-16-13/h10,12,14H,5-9H2,1-4H3,(H,15,16)/t12-,14-/m1/s1
• InChIKey: GVNYHODVNDPMCV-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0339096
• LogD (pH = 7.4): -1.2102187
• Log P: 1.1828511
• 摩尔折射率: 76.2286 cm^3
• 极化性: 29.654749 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: 1.09
• LOG S: -0.95
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5