2-[(1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 561906
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OCCO2)cc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H27N3O4/c1-21(2)19(24)13-23-16-5-4-15(20(23)25)11-22(12-16)10-14-3-6-17-18(9-14)27-8-7-26-17/h3,6,9,15-16H,4-5,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FXEBRBBYKJRORY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5006517
• LogD (pH = 7.4): 0.047183793
• Log P: 0.3038377
• 摩尔折射率: 100.803 cm^3
• 极化性: 39.2433 Å^3
• 极化表面积: 62.32 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: 0.59
• LOG S: -2.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4