(1R,5R)-6-(cyclopropylmethyl)-3-(2-fluoro-5-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829230
• 分子式: C18H25FN2O2S
• 平均质量: 352.4667032
• 单一同位素质量: 352.16207727
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)F
• InChI: InChI=1S/C18H25FN2O2S/c1-13-2-7-17(19)18(8-13)24(22,23)21-11-15-5-6-16(12-21)20(10-15)9-14-3-4-14/h2,7-8,14-16H,3-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: UQQYKTAEYLHSLK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-fluoro-5-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-fluoro-5-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-fluoro-5-methylphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32131988
• LogD (pH = 7.4): 2.0932899
• Log P: 2.8805351
• 摩尔折射率: 93.0804 cm^3
• 极化性: 36.642162 Å^3
• 极化表面积: 40.62 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: 3.43
• LOG S: -3.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3