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

• ChemBase编号: 587362
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2cc(c(cc2)C)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(c(c1)O)C
• InChI: InChI=1S/C18H24N2O3/c1-3-8-20-15-7-6-14(18(20)23)10-19(11-15)17(22)13-5-4-12(2)16(21)9-13/h4-5,9,14-15,21H,3,6-8,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KZKHVBSUMAEHFY-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1180074
• LogD (pH = 7.4): 2.1112683
• Log P: 2.1180944
• 摩尔折射率: 88.7692 cm^3
• 极化性: 33.708736 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: 1.32
• LOG S: -2.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3