(1S,5R)-6-[(4-methanesulfonylphenyl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 781315
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S(=O)(=O)(c1ccc(CN2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H30N2O3S/c1-26(23,24)20-6-3-16(4-7-20)12-21-13-17-2-5-19(21)15-22(14-17)18-8-10-25-11-9-18/h3-4,6-7,17-19H,2,5,8-15H2,1H3/t17-,19-/m1/s1
• InChIKey: AAYYMSDKUINTDC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methanesulfonylphenyl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-methanesulfonylphenyl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(methylsulfonyl)benzyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0004127
• LogD (pH = 7.4): -0.34947252
• Log P: 1.133343
• 摩尔折射率: 104.9513 cm^3
• 极化性: 41.80012 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4