1-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 589650
• 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]2CC[C@H]3CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H26N4O/c23-14-6-8-21(9-14)17-5-7-19-18(20-17)22-10-15-12-1-2-13(4-3-12)16(15)11-22/h5,7,12-16,23H,1-4,6,8-11H2/t12-,13+,14?,15-,16+
• InChIKey: YWDGSXYBESZYNC-ZANUVAQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3198557
• LogD (pH = 7.4): 2.3548877
• Log P: 2.4686334
• 摩尔折射率: 91.8769 cm^3
• 极化性: 34.302883 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: 2.73
• LOG S: -3.82
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2