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

• ChemBase编号: 328712
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-18-9-20(25-22-18)14-24-12-16-5-8-19(24)13-23(11-16)10-15-3-6-17(21)7-4-15/h3-4,6-7,9,16,19H,2,5,8,10-14H2,1H3/t16-,19+/m0/s1
• InChIKey: MPHJJUOEVQROGA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethylisoxazol-5-yl)methyl]-3-(4-fluorobenzyl)-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): 0.074531816
• LogD (pH = 7.4): 2.2088866
• Log P: 3.315476
• 摩尔折射率: 97.8391 cm^3
• 极化性: 37.32289 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.81
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5