(1S,5R)-6-(5-chloro-2-methoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 349737
• 分子式: C15H21ClN2O3S
• 平均质量: 344.85684
• 单一同位素质量: 344.09614122
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C)Cl
• InChI: InChI=1S/C15H21ClN2O3S/c1-17-8-11-3-5-13(10-17)18(9-11)22(19,20)15-7-12(16)4-6-14(15)21-2/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: YXATVOCWMJWFBL-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chloro-2-methoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chloro-2-methoxybenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-methoxyphenyl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.032005854
• LogD (pH = 7.4): 1.574796
• Log P: 1.8902079
• 摩尔折射率: 87.1488 cm^3
• 极化性: 34.832966 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2