(1R,5R)-6-(2-methoxyethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 529236
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C19H26N4O2/c1-14-4-3-5-18-20-17(13-23(14)18)19(24)22-11-15-6-7-16(12-22)21(10-15)8-9-25-2/h3-5,13,15-16H,6-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JLDVHKHDUONGPP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5-methylimidazo[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): -1.5776054
• LogD (pH = 7.4): 0.19832008
• Log P: 1.0131837
• 摩尔折射率: 98.5009 cm^3
• 极化性: 37.073174 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4