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

• ChemBase编号: 627177
• 分子式: C16H19ClF2N2O
• 平均质量: 328.7846664
• 单一同位素质量: 328.11539736
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(c(c(cc3)F)Cl)F)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C16H19ClF2N2O/c1-10(22)20-6-11-2-4-13(9-20)21(7-11)8-12-3-5-14(18)15(17)16(12)19/h3,5,11,13H,2,4,6-9H2,1H3/t11-,13+/m0/s1
• InChIKey: VDNSISQXGBYXPT-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6101874
• LogD (pH = 7.4): 2.4170883
• Log P: 2.4481912
• 摩尔折射率: 81.981 cm^3
• 极化性: 31.363138 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2