3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 586079
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@@H]2C[C@H](C1)CCC2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1C[C@H]3C[C@@H]1CCC3)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-26(15-18-8-3-2-4-9-18)24(29)23-21(28-13-6-5-12-22(28)25-23)17-27-16-19-10-7-11-20(27)14-19/h2-6,8-9,12-13,19-20H,7,10-11,14-17H2,1H3/t19-,20+/m1/s1
• InChIKey: TXETZOLLBOQWPP-UXHICEINSA-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-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N-benzyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-N-benzyl-N-methylimidazo[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): 0.27269325
• LogD (pH = 7.4): 1.9874957
• Log P: 3.275405
• 摩尔折射率: 116.6222 cm^3
• 极化性: 44.20796 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.77
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5