1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 731761
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12n(c(CC(=O)N3C[C@H]([C@@H](C3)N(C)C)c3ccc(cc3)C)cn1)cccc2C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C23H28N4O/c1-16-7-9-18(10-8-16)20-14-26(15-21(20)25(3)4)22(28)12-19-13-24-23-17(2)6-5-11-27(19)23/h5-11,13,20-21H,12,14-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: DRLQNPNNNVETRE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-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): -1.1400578
• LogD (pH = 7.4): 1.3461916
• Log P: 2.5645251
• 摩尔折射率: 113.9166 cm^3
• 极化性: 43.15414 Å^3
• 极化表面积: 40.85 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: 2.89
• LOG S: -4.41
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4