(1R,5R)-3-(2-chloro-4,5-difluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 661531
• 分子式: C17H21ClF2N2O
• 平均质量: 342.8112464
• 单一同位素质量: 342.13104742
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C17H21ClF2N2O/c1-2-5-21-8-11-3-4-12(21)10-22(9-11)17(23)13-6-15(19)16(20)7-14(13)18/h6-7,11-12H,2-5,8-10H2,1H3/t11-,12-/m1/s1
• InChIKey: HJNLGWMMTHWNBW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-chloro-4,5-difluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-chloro-4,5-difluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-chloro-4,5-difluorobenzoyl)-6-propyl-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): 0.41934958
• LogD (pH = 7.4): 2.1192667
• Log P: 3.457223
• 摩尔折射率: 87.3115 cm^3
• 极化性: 32.95008 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: 3.2
• LOG S: -4.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3