(1S,5R)-3-(3-chloro-4-fluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 532634
• 分子式: C14H16ClFN2O3S
• 平均质量: 346.8048432
• 单一同位素质量: 346.05541928
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H16ClFN2O3S/c1-17-10-3-2-9(14(17)19)7-18(8-10)22(20,21)11-4-5-13(16)12(15)6-11/h4-6,9-10H,2-3,7-8H2,1H3/t9-,10+/m0/s1
• InChIKey: GJBYAAYXMFYLPU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloro-4-fluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloro-4-fluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chloro-4-fluorophenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.531045
• LogD (pH = 7.4): 1.5310451
• Log P: 1.5310451
• 摩尔折射率: 80.5752 cm^3
• 极化性: 31.832422 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1