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

• ChemBase编号: 674289
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C19H26N4O/c1-3-9-21-10-15-7-8-16(21)12-22(11-15)19(24)17-13-23-14(2)5-4-6-18(23)20-17/h4-6,13,15-16H,3,7-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: BQPMQACNKNDRRD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5-methyl-2-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1494776
• LogD (pH = 7.4): 0.5290302
• Log P: 1.9394896
• 摩尔折射率: 96.73 cm^3
• 极化性: 36.374687 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.47
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3