1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 784215
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O2/c1-19-11-14-7-8-16(13-19)20(12-14)18(22)10-9-17(21)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16+/m0/s1
• InChIKey: LQZZCZCJBSEHEH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.950879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8761118
• LogD (pH = 7.4): 0.8575773
• Log P: 1.4133713
• 摩尔折射率: 86.8412 cm^3
• 极化性: 33.755817 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4