(1R,5R)-3-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 619355
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(C)nc2n1ccc(c2)C)C
• InChI: InChI=1S/C22H30N4O/c1-15(2)7-9-24-12-18-5-6-19(24)14-25(13-18)22(27)21-17(4)23-20-11-16(3)8-10-26(20)21/h7-8,10-11,18-19H,5-6,9,12-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: XFCCDHCEMLUWQP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2,7-dimethyl-3-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-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): -0.35955966
• LogD (pH = 7.4): 1.4537656
• Log P: 2.4007864
• 摩尔折射率: 111.3081 cm^3
• 极化性: 41.584034 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: 3.71
• LOG S: -5.04
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3