(1R,3S,5S)-3-(4-methoxyphenyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octane

• ChemBase编号: 485759
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)c2c(ncn1)[nH]cc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H22N4O/c1-25-17-6-2-13(3-7-17)14-10-15-4-5-16(11-14)24(15)20-18-8-9-21-19(18)22-12-23-20/h2-3,6-9,12,14-16H,4-5,10-11H2,1H3,(H,21,22,23)/t14-,15+,16-
• InChIKey: YHIWVYWIOLBSCS-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octane
• 别名: 4-[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.556483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3852904
• LogD (pH = 7.4): 3.6773524
• Log P: 3.8573105
• 摩尔折射率: 98.6337 cm^3
• 极化性: 37.690983 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.6
• LOG S: -4.71
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3