(1R,2R,6S,7S)-4-(3,6-dimethylpyrazin-2-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 421887
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: N1(c2nc(cnc2C)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1ncc(nc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C14H19N3O/c1-8-5-15-9(2)14(16-8)17-6-10-11(7-17)13-4-3-12(10)18-13/h5,10-13H,3-4,6-7H2,1-2H3/t10-,11+,12+,13-
• InChIKey: LTCXAVJEYNPFRQ-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(3,6-dimethylpyrazin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(3,6-dimethylpyrazin-2-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(3,6-dimethyl-2-pyrazinyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53509164
• LogD (pH = 7.4): 0.5356698
• Log P: 0.5356772
• 摩尔折射率: 69.1846 cm^3
• 极化性: 26.448193 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1