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

• ChemBase编号: 450943
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccncc1F
• InChI: InChI=1S/C20H21F2N3O/c21-16-4-1-14(2-5-16)10-24-11-15-3-6-17(13-24)25(12-15)20(26)18-7-8-23-9-19(18)22/h1-2,4-5,7-9,15,17H,3,6,10-13H2/t15-,17+/m0/s1
• InChIKey: BKRYFFATLSGXKT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(3-fluoroisonicotinoyl)-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): 0.50240755
• LogD (pH = 7.4): 2.1341934
• Log P: 2.4806485
• 摩尔折射率: 95.6898 cm^3
• 极化性: 36.009335 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: 1.04
• LOG S: -2.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3