1-[(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 397122
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H24N2O3/c1-13(21)19-10-15-2-4-16(12-19)20(11-15)9-14-3-5-17-18(8-14)23-7-6-22-17/h3,5,8,15-16H,2,4,6-7,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: STINAPYSWJJSKA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): -1.2366494
• LogD (pH = 7.4): 0.5012623
• Log P: 1.0718752
• 摩尔折射率: 87.7008 cm^3
• 极化性: 34.328465 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: 1.57
• LOG S: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2