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

• ChemBase编号: 496643
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H28N4O/c24-15-2-1-9-22(10-15)18-7-8-20-19(21-18)23-11-16-13-3-4-14(6-5-13)17(16)12-23/h7-8,13-17,24H,1-6,9-12H2/t13-,14+,15?,16-,17+
• InChIKey: NHHJMLIDCDYOKE-DJSILETISA-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}piperidin-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}piperidin-3-ol
• 别名: 1-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-4-pyrimidinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8367676
• LogD (pH = 7.4): 2.872047
• Log P: 2.985996
• 摩尔折射率: 96.5215 cm^3
• 极化性: 36.142445 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: 3.3
• LOG S: -4.41
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2