(1R,5R)-3-cyclobutanecarbonyl-6-[(2,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 754063
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(cc(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24F2N2O/c20-16-6-5-15(18(21)8-16)11-22-9-13-4-7-17(22)12-23(10-13)19(24)14-2-1-3-14/h5-6,8,13-14,17H,1-4,7,9-12H2/t13-,17-/m1/s1
• InChIKey: NCEJULNUEDTNLF-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(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): 1.6426189
• LogD (pH = 7.4): 2.9460769
• Log P: 3.0685115
• 摩尔折射率: 89.1764 cm^3
• 极化性: 34.15947 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3