6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 487715
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)17(22)15-7-18-8-16(19-15)21-9-13-11-3-4-12(6-5-11)14(13)10-21/h7-8,11-14H,3-6,9-10H2,1-2H3/t11-,12+,13-,14+
• InChIKey: DIADTUNPJNEKFA-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5957111
• LogD (pH = 7.4): 1.595712
• Log P: 1.595712
• 摩尔折射率: 86.1651 cm^3
• 极化性: 32.435074 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: 2.14
• LOG S: -3.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2