({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(furan-2-yl)ethyl]amine

• ChemBase编号: 610092
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(nc2n(c1CNCCc1occc1)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCc1ccco1)cc(cc2)Cl
• InChI: InChI=1S/C21H25ClN4O3/c1-14-11-25(12-15(2)29-14)21(27)20-18(10-23-8-7-17-4-3-9-28-17)26-13-16(22)5-6-19(26)24-20/h3-6,9,13-15,23H,7-8,10-12H2,1-2H3/t14-,15+
• InChIKey: QFXSUNQNEXJHCW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(furan-2-yl)ethyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(furan-2-yl)ethyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-2-(2-furyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75606626
• LogD (pH = 7.4): 0.9422285
• Log P: 1.9851159
• 摩尔折射率: 112.1475 cm^3
• 极化性: 42.491726 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.63
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 6