(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 436926
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2ccc(cc2)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C17H22N2O3/c1-2-9-19-14-6-3-13(17(19)22)10-18(11-14)16(21)12-4-7-15(20)8-5-12/h4-5,7-8,13-14,20H,2-3,6,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: VUTXHZWIWQFFPP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.460381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6042001
• LogD (pH = 7.4): 1.5686784
• Log P: 1.604673
• 摩尔折射率: 83.728 cm^3
• 极化性: 31.945992 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.85
• LOG S: -1.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3