(3S,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 760687
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-24(2)19-13-26(11-17(19)14-4-7-16(28-3)8-5-14)21(27)18-12-25-10-15(22)6-9-20(25)23-18/h4-10,12,17,19H,11,13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: RFOCVPMRYQZVHN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4118901
• LogD (pH = 7.4): 1.3430915
• Log P: 2.4697394
• 摩尔折射率: 110.8013 cm^3
• 极化性: 41.967808 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4