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

• ChemBase编号: 488596
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H28N4O/c24-15-5-7-22(8-6-15)18-9-19(21-12-20-18)23-10-16-13-1-2-14(4-3-13)17(16)11-23/h9,12-17,24H,1-8,10-11H2/t13-,14+,16-,17+
• InChIKey: RCGKUDIGFVHMAA-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-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): 1.1251541
• LogD (pH = 7.4): 2.3254306
• Log P: 2.4442647
• 摩尔折射率: 97.1098 cm^3
• 极化性: 36.13826 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: 2.77
• LOG S: -3.96
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2