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

• ChemBase编号: 325363
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1cc(ccc1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C17H24N2O3S/c1-3-9-19-15-8-7-14(17(19)20)11-18(12-15)23(21,22)16-6-4-5-13(2)10-16/h4-6,10,14-15H,3,7-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BSBJGYFCEGCMLD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1770499
• LogD (pH = 7.4): 2.17705
• Log P: 2.17705
• 摩尔折射率: 89.8678 cm^3
• 极化性: 35.547028 Å^3

Provided by Chembridge

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.09