(1S,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 347100
• 分子式: C15H20ClFN2
• 平均质量: 282.7841032
• 单一同位素质量: 282.12990455
• SMILES: N1(Cc2c(cc(cc2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H20ClFN2/c1-18-7-11-2-5-14(10-18)19(8-11)9-12-3-4-13(17)6-15(12)16/h3-4,6,11,14H,2,5,7-10H2,1H3/t11-,14+/m0/s1
• InChIKey: TXSZOFFSZCDFMZ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-chloro-4-fluorophenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-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): -0.6807373
• LogD (pH = 7.4): 0.9018421
• Log P: 3.078595
• 摩尔折射率: 77.4934 cm^3
• 极化性: 30.02053 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: 2.29
• LOG S: -2.21
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2