1-[(1R,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 577770
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)CCCOCc1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCCOCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-16(22)21-13-18-8-9-19(14-21)20(12-18)10-5-11-23-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19-/m1/s1
• InChIKey: PCQCDJYGLIPPGR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[3-(benzyloxy)propyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[3-(benzyloxy)propyl]-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): -1.6122086
• LogD (pH = 7.4): -0.003646378
• Log P: 1.5717269
• 摩尔折射率: 92.6523 cm^3
• 极化性: 36.235874 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: 2.69
• LOG S: -3.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6