(1R,5R)-N-(2-phenylethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 394596
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-13-11-18-6-2-1-3-7-18)26-15-19-9-10-21(17-26)25(14-19)16-20-8-4-5-12-23-20/h1-8,12,19,21H,9-11,13-17H2,(H,24,27)/t19-,21-/m1/s1
• InChIKey: HMJRKZNXRJUYBL-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(2-phenylethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(2-phenylethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2-phenylethyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.267564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70728815
• LogD (pH = 7.4): 2.1446414
• Log P: 2.3258069
• 摩尔折射率: 107.0053 cm^3
• 极化性: 41.69929 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5