(3S,4R)-N,N-dimethyl-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 422989
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C18H28N4/c1-5-8-15-11-21(13-17(15)20(3)4)12-16-14(2)19-18-9-6-7-10-22(16)18/h6-7,9-10,15,17H,5,8,11-13H2,1-4H3/t15-,17-/m1/s1
• InChIKey: BYDQHYKLQLBCHH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0957112
• LogD (pH = 7.4): -0.35513046
• Log P: 2.0876248
• 摩尔折射率: 93.1522 cm^3
• 极化性: 35.813286 Å^3
• 极化表面积: 23.78 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: 0
• Log P: 2.6
• LOG S: -2.6
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 5