(1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596319
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O5/c1-24-7-6-21-15-4-2-14(19(21)23)11-20(12-15)18(22)13-3-5-16-17(10-13)26-9-8-25-16/h3,5,10,14-15H,2,4,6-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: GTQIZMPJXBFGAA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4950647
• LogD (pH = 7.4): 0.495065
• Log P: 0.495065
• 摩尔折射率: 94.4754 cm^3
• 极化性: 36.39527 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4