(1S,5R)-3-(5-chloro-2-methoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 845863
• 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)[C@H](C1)CC2)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)Cl
• InChI: InChI=1S/C15H19ClN2O4S/c1-17-12-5-3-10(15(17)19)8-18(9-12)23(20,21)14-7-11(16)4-6-13(14)22-2/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: NFEPIOPUSDUQKH-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chloro-2-methoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloro-2-methoxybenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-2-methoxyphenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2306718
• LogD (pH = 7.4): 1.2306719
• Log P: 1.2306719
• 摩尔折射率: 86.822 cm^3
• 极化性: 34.585663 Å^3
• 极化表面积: 66.92 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: 2.29
• LOG S: -3.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2