1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-ethoxypropan-1-one

• ChemBase编号: 580514
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCOCC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-23-11-10-19(22)21-14-17-8-9-18(15-21)20(13-17)12-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HPGMRYGMNSGNHC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-ethoxypropan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-ethoxypropan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-(3-ethoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9656901
• LogD (pH = 7.4): 0.7684305
• Log P: 1.9784418
• 摩尔折射率: 92.6448 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: 2.45
• LOG S: -3.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6