1-[(1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 739005
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(cc4c(c3)OCO4)Cl)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-11(21)19-6-12-2-3-14(9-19)20(7-12)8-13-4-16-17(5-15(13)18)23-10-22-16/h4-5,12,14H,2-3,6-10H2,1H3/t12-,14+/m0/s1
• InChIKey: LCHLDMORHSUFEQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30483127
• LogD (pH = 7.4): 1.6486557
• Log P: 1.7860208
• 摩尔折射率: 87.3151 cm^3
• 极化性: 34.38488 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2