1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one

• ChemBase编号: 702789
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C22H32N2O3/c1-4-27-21-11-9-18(12-16(21)2)6-5-7-22(26)24-14-19-8-10-20(24)15-23(13-19)17(3)25/h9,11-12,19-20H,4-8,10,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: BHSWDUDZPYXKAS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[4-(4-ethoxy-3-methylphenyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4971986
• LogD (pH = 7.4): 2.497199
• Log P: 2.497199
• 摩尔折射率: 106.5789 cm^3
• 极化性: 41.3509 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6