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

• ChemBase编号: 451467
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C19H26N2O3/c1-20-11-14-3-6-16(20)13-21(12-14)19(23)10-9-18(22)15-4-7-17(24-2)8-5-15/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: UHRFSGWOZXSUGP-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0453196
• LogD (pH = 7.4): 0.69095534
• Log P: 1.2557001
• 摩尔折射率: 93.3044 cm^3
• 极化性: 36.273983 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5