(1S,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 856814
• 分子式: C15H20ClFN2
• 平均质量: 282.7841032
• 单一同位素质量: 282.12990455
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2/c1-18-7-12-2-4-13(10-18)19(9-12)8-11-3-5-15(17)14(16)6-11/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: GNKPLDYCDJNUJS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-4-fluorobenzyl)-3-methyl-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): -0.70089513
• LogD (pH = 7.4): 0.8892039
• Log P: 3.078595
• 摩尔折射率: 77.4934 cm^3
• 极化性: 30.039927 Å^3
• 极化表面积: 6.48 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: 2.84
• LOG S: -2.68
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2