(3R,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 497642
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-10-2-4-15(24-10)12-7-22(8-13(12)19)17(23)14-9-21-6-11(18)3-5-16(21)20-14/h2-6,9,12-13H,7-8,19H2,1H3/t12-,13-/m0/s1
• InChIKey: HNBLSSBGGACSDK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6528573
• LogD (pH = 7.4): -0.17847545
• Log P: 1.1767621
• 摩尔折射率: 91.6026 cm^3
• 极化性: 34.43752 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.8
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 2