1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 549872
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H26N4O/c23-14-4-7-21(8-5-14)17-3-6-19-18(20-17)22-10-15-12-1-2-13(9-12)16(15)11-22/h3,6,12-16,23H,1-2,4-5,7-11H2/t12-,13+,15-,16+
• InChIKey: ZWUHQOUOSCIIKY-SDSIWUNFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92398006
• LogD (pH = 7.4): 1.9650445
• Log P: 2.0840244
• 摩尔折射率: 92.1413 cm^3
• 极化性: 34.30294 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.0
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2