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

• ChemBase编号: 702978
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(ccc(c1)F)Cl)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-2-7-21-15-5-3-12(17(21)22)9-20(11-15)10-13-8-14(19)4-6-16(13)18/h4,6,8,12,15H,2-3,5,7,9-11H2,1H3/t12-,15+/m0/s1
• InChIKey: DPACCMBPUOXUBA-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0422993
• LogD (pH = 7.4): 2.7680275
• Log P: 3.2983892
• 摩尔折射率: 86.4392 cm^3
• 极化性: 33.403378 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4