2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-diethylacetamide

• ChemBase编号: 709322
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(CC(=O)N(CC)CC)C[C@H](C1)CC2
• Canonical SMILES: CCN(C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C22H33N3O/c1-3-23(4-2)22(26)16-25-14-17-9-10-20(25)15-24(13-17)21-11-18-7-5-6-8-19(18)12-21/h5-8,17,20-21H,3-4,9-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: MULMWVXBGLXVNR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-diethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9330722
• LogD (pH = 7.4): 0.28917396
• Log P: 2.5521739
• 摩尔折射率: 107.4044 cm^3
• 极化性: 41.72772 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5