2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 725259
• 分子式: C17H23ClN2O4S
• 平均质量: 386.89352
• 单一同位素质量: 386.10670591
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3c(cc(cc3)Cl)C)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23ClN2O4S/c1-12-7-14(18)4-6-16(12)24-11-17(21)20-9-13-3-5-15(20)10-19(8-13)25(2,22)23/h4,6-7,13,15H,3,5,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XBGBFSRZSMZNMK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(4-chloro-2-methylphenoxy)acetyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.53976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1905723
• LogD (pH = 7.4): 1.1905723
• Log P: 1.1905723
• 摩尔折射率: 95.8111 cm^3
• 极化性: 38.198013 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3