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

• ChemBase编号: 421112
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H30N4/c1-6-7-15-12-21(13-16(15)19(2)3)11-14-8-9-17(18-10-14)20(4)5/h8-10,15-16H,6-7,11-13H2,1-5H3/t15-,16-/m1/s1
• InChIKey: XGPKAHQINNNLPQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0777069
• LogD (pH = 7.4): 0.33210757
• Log P: 2.734779
• 摩尔折射率: 91.39 cm^3
• 极化性: 35.014793 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.19
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6