(1R,2S,6R,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 779091
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)N1CCCC1
• InChI: InChI=1S/C19H26N4O/c24-19(22-7-1-2-8-22)17-9-20-10-18(21-17)23-11-15-13-3-4-14(6-5-13)16(15)12-23/h9-10,13-16H,1-8,11-12H2/t13-,14+,15-,16+
• InChIKey: HFEYQAJKJNDNFE-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0015087
• LogD (pH = 7.4): 2.0015094
• Log P: 2.0015094
• 摩尔折射率: 93.7061 cm^3
• 极化性: 35.38823 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2