1-(4-methoxyphenyl)-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione

• ChemBase编号: 628337
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCC(=O)c3ccc(cc3)OC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O4/c1-3-12-23-17-7-4-16(21(23)26)13-22(14-17)20(25)11-10-19(24)15-5-8-18(27-2)9-6-15/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PXEIDJSUQARTFN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
• 别名: (1S*,5R*)-3-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.139264
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.475494
• LogD (pH = 7.4): 1.4754944
• Log P: 1.4754944
• 摩尔折射率: 102.2502 cm^3
• 极化性: 39.654877 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7