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

• ChemBase编号: 314228
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c1-23-7-6-20-10-15-2-4-16(20)12-21(11-15)19(22)9-14-3-5-17-18(8-14)25-13-24-17/h3,5,8,15-16H,2,4,6-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: AGDMBAICCOVZRZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5900626
• LogD (pH = 7.4): 0.16871123
• Log P: 1.2448673
• 摩尔折射率: 93.6631 cm^3
• 极化性: 36.87249 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5