4-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 479869
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(C#CC(O)(C)C)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N2O4S/c1-20(2,24)10-9-15-5-4-6-17(11-15)19(23)22-13-16-7-8-18(22)14-21(12-16)27(3,25)26/h4-6,11,16,18,24H,7-8,12-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: HSEROLDNOGYBAA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8140229
• LogD (pH = 7.4): 0.81402284
• Log P: 0.814023
• 摩尔折射率: 102.1783 cm^3
• 极化性: 40.49832 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.28
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3