(1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 614740
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3ccncc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4O2/c1-19(2)17(23)20-10-14-3-4-15(12-20)21(11-14)16(22)9-13-5-7-18-8-6-13/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LBKUXKUDRBLYBT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(4-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32168633
• LogD (pH = 7.4): -0.21004629
• Log P: -0.20836213
• 摩尔折射率: 87.4371 cm^3
• 极化性: 33.635754 Å^3
• 极化表面积: 56.75 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: 0.51
• LOG S: -0.64
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2