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

• ChemBase编号: 584117
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N2O2/c27-23(18-6-2-1-3-7-18)24(28)26-15-17-10-11-21(26)16-25(14-17)22-12-19-8-4-5-9-20(19)13-22/h1-9,17,21-22H,10-16H2/t17-,21+/m0/s1
• InChIKey: GFUVJSZEKGVDEO-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0021709
• LogD (pH = 7.4): 2.7761467
• Log P: 3.6608927
• 摩尔折射率: 110.0902 cm^3
• 极化性: 42.467384 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3