2-chloro-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 542856
• 分子式: C15H19ClN2O4S
• 平均质量: 358.84036
• 单一同位素质量: 358.07540578
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(cc3)O)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H19ClN2O4S/c1-23(21,22)17-7-10-2-4-12(9-17)18(8-10)15(20)11-3-5-14(19)13(16)6-11/h3,5-6,10,12,19H,2,4,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: REGMFVFHXINTDT-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9519234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6958958
• LogD (pH = 7.4): 0.13951854
• Log P: 0.7108565
• 摩尔折射率: 87.4592 cm^3
• 极化性: 34.36784 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.12
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1