6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 684311
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C16H22N4O/c1-19(2)16(21)14-6-17-7-15(18-14)20-8-12-10-3-4-11(5-10)13(12)9-20/h6-7,10-13H,3-5,8-9H2,1-2H3/t10-,11+,12-,13+
• InChIKey: LBEAQHXZAGEOHQ-MPZDIEGVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-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): 1.1511425
• LogD (pH = 7.4): 1.1511433
• Log P: 1.1511433
• 摩尔折射率: 81.5641 cm^3
• 极化性: 30.597221 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: 1.57
• LOG S: -2.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2