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

• ChemBase编号: 773433
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)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)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-3-10-20-15-7-4-14(18(20)22)11-19(12-15)17(21)13-5-8-16(9-6-13)25(2,23)24/h5-6,8-9,14-15H,3-4,7,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SAVJLQUDXIVZBO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.669657
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7485465
• LogD (pH = 7.4): 0.7485469
• Log P: 0.7485469
• 摩尔折射率: 95.7507 cm^3
• 极化性: 37.350044 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.12
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4