(1R,5R)-3-(3-fluoro-4-methoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 451801
• 分子式: C15H21FN2O3S
• 平均质量: 328.4022432
• 单一同位素质量: 328.12569176
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C15H21FN2O3S/c1-17-8-11-3-4-12(17)10-18(9-11)22(19,20)13-5-6-15(21-2)14(16)7-13/h5-7,11-12H,3-4,8-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: SFKSCWKWUOFWAM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-fluoro-4-methoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-fluoro-4-methoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3-fluoro-4-methoxyphenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52396256
• LogD (pH = 7.4): 1.0967343
• Log P: 1.4288651
• 摩尔折射率: 82.5604 cm^3
• 极化性: 32.64542 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2