(1S,5R)-3-benzyl-6-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 664223
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C(=O)C2CCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C1CCC1
• InChI: InChI=1S/C19H26N2O/c22-19(17-7-4-8-17)21-13-16-9-10-18(21)14-20(12-16)11-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2/t16-,18+/m0/s1
• InChIKey: AWXJYPZIRUCADE-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09717616
• LogD (pH = 7.4): 1.6530333
• Log P: 2.7831075
• 摩尔折射率: 88.7436 cm^3
• 极化性: 34.82654 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3