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

• ChemBase编号: 835467
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)NCc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21(23-12-17-6-2-1-3-7-17)25-14-18-9-10-20(16-25)24(13-18)15-19-8-4-5-11-22-19/h1-8,11,18,20H,9-10,12-16H2,(H,23,26)/t18-,20-/m1/s1
• InChIKey: QSTLIQYCIKXLOP-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41862705
• LogD (pH = 7.4): 1.8559803
• Log P: 2.0371459
• 摩尔折射率: 102.2503 cm^3
• 极化性: 39.85328 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.11
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4