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

• ChemBase编号: 375960
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)OCc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-21(26-16-17-6-2-1-3-7-17)24-13-18-9-10-20(15-24)23(12-18)14-19-8-4-5-11-22-19/h1-8,11,18,20H,9-10,12-16H2/t18-,20-/m1/s1
• InChIKey: CZSSHFMJRMCCAG-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2620194
• LogD (pH = 7.4): 2.6221168
• Log P: 2.7663064
• 摩尔折射率: 100.3005 cm^3
• 极化性: 39.40333 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -1.47
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5