N,8-dimethyl-3-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 376802
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@@H](C=CC[C@H]1CC=C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C28H34N4O/c1-5-11-24-16-9-13-22(3)32(24)20-25-26(29-27-21(2)12-10-18-31(25)27)28(33)30(4)19-17-23-14-7-6-8-15-23/h5-10,12-15,18,22,24H,1,11,16-17,19-20H2,2-4H3/t22-,24-/m1/s1
• InChIKey: YQUNGKUIQGXXGN-ISKFKSNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4267185
• LogD (pH = 7.4): 4.1982903
• Log P: 4.971951
• 摩尔折射率: 138.3765 cm^3
• 极化性: 51.76974 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.22
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 8