(1S,5R)-3-(4-fluoro-2-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 677946
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1c(cc(cc1)F)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C17H23FN2O3S/c1-3-8-20-15-6-4-13(17(20)21)10-19(11-15)24(22,23)16-7-5-14(18)9-12(16)2/h5,7,9,13,15H,3-4,6,8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: BWSFJYVPLWPVJE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-fluoro-2-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-fluoro-2-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-fluoro-2-methylphenyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3197517
• LogD (pH = 7.4): 2.3197522
• Log P: 2.3197522
• 摩尔折射率: 90.0842 cm^3
• 极化性: 35.26559 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3