(1R,2R,6S,7S)-4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 468702
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c22-17(20-3-5-23-6-4-20)13-7-18-8-16(19-13)21-9-11-12(10-21)15-2-1-14(11)24-15/h7-8,11-12,14-15H,1-6,9-10H2/t11-,12+,14+,15-
• InChIKey: ZPBXVVWZKJAXPX-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[6-(4-morpholinylcarbonyl)-2-pyrazinyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2617216
• LogD (pH = 7.4): -0.26172084
• Log P: -0.26172084
• 摩尔折射率: 87.5759 cm^3
• 极化性: 33.157364 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: -1.08
• LOG S: -2.0
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2