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

• ChemBase编号: 327060
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CC1)c1cc(c(cc1)C)F
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H23FN2O3S/c1-12-2-7-16(8-17(12)19)25(23,24)20-10-14-5-6-15(11-20)21(18(14)22)9-13-3-4-13/h2,7-8,13-15H,3-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: PWXHPJGXSLGZCU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(3-fluoro-4-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(3-fluoro-4-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-fluoro-4-methylphenyl)sulfonyl]-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): 2.2209985
• LogD (pH = 7.4): 2.220999
• Log P: 2.220999
• 摩尔折射率: 92.7536 cm^3
• 极化性: 36.382385 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: 3.1
• LOG S: -4.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3