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

• ChemBase编号: 590656
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)OCCCC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCCCOC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-3-11-23-19(22)21-14-17-9-10-18(15-21)20(13-17)12-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: DUFADSVWPYFKAX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.67562217
• LogD (pH = 7.4): 2.435782
• Log P: 3.5019329
• 摩尔折射率: 92.2406 cm^3
• 极化性: 36.237663 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6