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

• ChemBase编号: 570736
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(F)cccc3Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H21ClFN3O/c21-18-2-1-3-19(22)17(18)13-24-10-14-4-5-16(24)12-25(11-14)20(26)15-6-8-23-9-7-15/h1-3,6-9,14,16H,4-5,10-13H2/t14-,16-/m1/s1
• InChIKey: IJKGLCKJKSPWOG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-chloro-6-fluorobenzyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.808008
• LogD (pH = 7.4): 2.8780346
• Log P: 2.9419913
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.20759 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3