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

• ChemBase编号: 425597
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(c2nc(C(=O)N3CCOCC3)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)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c24-19(22-5-7-25-8-6-22)17-9-20-10-18(21-17)23-11-15-13-1-2-14(4-3-13)16(15)12-23/h9-10,13-16H,1-8,11-12H2/t13-,14+,15-,16+
• InChIKey: CFXQXTNAAZOLMH-GEEKYZPCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3772107
• LogD (pH = 7.4): 1.3772115
• Log P: 1.3772115
• 摩尔折射率: 95.2396 cm^3
• 极化性: 36.098946 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2