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

• ChemBase编号: 494459
• 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)c3c(cc(cc3)Cl)O)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H19ClN2O4S/c1-23(21,22)17-7-10-2-4-12(9-17)18(8-10)15(20)13-5-3-11(16)6-14(13)19/h3,5-6,10,12,19H,2,4,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: SDLRIZOEJBWKIV-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4309554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.355834
• LogD (pH = 7.4): 1.0781372
• Log P: 1.3608565
• 摩尔折射率: 87.4592 cm^3
• 极化性: 34.35611 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: 1.73
• LOG S: -2.71
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 1