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

• ChemBase编号: 779611
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H28N4/c1-16-8-10-18(11-9-16)19-13-25(15-21(19)24(3)4)14-20-17(2)23-22-7-5-6-12-26(20)22/h5-12,19,21H,13-15H2,1-4H3/t19-,21+/m0/s1
• InChIKey: FNJFPFZRXWIABD-PZJWPPBQSA-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-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1574881
• LogD (pH = 7.4): 0.61398333
• Log P: 2.845713
• 摩尔折射率: 109.0864 cm^3
• 极化性: 41.58843 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4