3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 840870
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@@H]2C[C@H](C1)CCC2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1C[C@H]3C[C@@H]1CCC3)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-19-8-7-14-30-23(18-29-17-21-11-6-12-22(29)16-21)24(27-25(19)30)26(31)28(2)15-13-20-9-4-3-5-10-20/h3-5,7-10,14,21-22H,6,11-13,15-18H2,1-2H3/t21-,22+/m1/s1
• InChIKey: VYEWSXMGCQBBFS-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-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): 1.0980015
• LogD (pH = 7.4): 2.8215404
• Log P: 4.0774875
• 摩尔折射率: 126.4184 cm^3
• 极化性: 47.81968 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.43
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6