4-(8-methyl-3-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine

• ChemBase编号: 539387
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@@H](C=CC[C@H]1CC=C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H30N4O2/c1-4-7-19-10-5-9-18(3)27(19)16-20-21(23(28)25-12-14-29-15-13-25)24-22-17(2)8-6-11-26(20)22/h4-6,8-9,11,18-19H,1,7,10,12-16H2,2-3H3/t18-,19-/m1/s1
• InChIKey: KWQWWWSRVFPEPN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methyl-3-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(8-methyl-3-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19586208
• LogD (pH = 7.4): 1.9673826
• Log P: 2.7403162
• 摩尔折射率: 118.0834 cm^3
• 极化性: 43.947624 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.03
• LOG S: -2.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5