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

• ChemBase编号: 350581
• 分子式: C15H18ClFN2O
• 平均质量: 296.7676232
• 单一同位素质量: 296.10916911
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(ccc(c1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C)Cl
• InChI: InChI=1S/C15H18ClFN2O/c1-18-13-4-2-10(15(18)20)7-19(9-13)8-11-6-12(17)3-5-14(11)16/h3,5-6,10,13H,2,4,7-9H2,1H3/t10-,13+/m0/s1
• InChIKey: KBUYZXPOTNZMTJ-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.079000235
• LogD (pH = 7.4): 1.8233995
• Log P: 2.419059
• 摩尔折射率: 77.1666 cm^3
• 极化性: 29.737257 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2