(1R,2S)-N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexan-1-amine

• ChemBase编号: 341367
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN[C@H]1[C@H](c2ccccc2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN[C@@H]1CCCC[C@H]1c1ccccc1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C26H32N4O2/c1-19-8-7-13-30-23(24(28-25(19)30)26(31)29-14-16-32-17-15-29)18-27-22-12-6-5-11-21(22)20-9-3-2-4-10-20/h2-4,7-10,13,21-22,27H,5-6,11-12,14-18H2,1H3/t21-,22+/m0/s1
• InChIKey: FYQKYHDWTFLVLN-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexan-1-amine
• IUPAC传统名: (1R,2S)-N-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexan-1-amine
• 别名: (1R*,2S*)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39125356
• LogD (pH = 7.4): 1.6843191
• Log P: 3.5147104
• 摩尔折射率: 127.2582 cm^3
• 极化性: 48.423344 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5