(1S,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 858718
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC)Cc1ccc(F)cc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O4S/c1-24-9-8-20-16-7-4-14(17(20)21)10-19(11-16)25(22,23)12-13-2-5-15(18)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3/t14-,16+/m0/s1
• InChIKey: SGPBHOGPFMWFLH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methanesulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-fluorobenzyl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.642161
• LogD (pH = 7.4): 0.64216113
• Log P: 0.64216113
• 摩尔折射率: 91.4013 cm^3
• 极化性: 36.108295 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5