(1R,3S,5S)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 693032
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C21H22N4O2/c1-27-18-7-3-14(4-8-18)15-11-16-5-6-17(12-15)25(16)20(26)19-13-24-10-2-9-22-21(24)23-19/h2-4,7-10,13,15-17H,5-6,11-12H2,1H3/t15-,16+,17-
• InChIKey: CHMVJOULIFKQPJ-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: 2-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1299753
• LogD (pH = 7.4): 2.129987
• Log P: 2.1299872
• 摩尔折射率: 103.4196 cm^3
• 极化性: 38.79617 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3