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

• ChemBase编号: 698730
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1c(onc1C)C)N1[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)c1c(C)noc1C
• InChI: InChI=1S/C20H24FN3O2/c1-13-19(14(2)26-22-13)20(25)24-11-16-5-8-18(24)12-23(10-16)9-15-3-6-17(21)7-4-15/h3-4,6-7,16,18H,5,8-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: WNKQLMHZZCMJBI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 0.1942773
• LogD (pH = 7.4): 1.8576723
• Log P: 2.251096
• 摩尔折射率: 98.8135 cm^3
• 极化性: 36.75755 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3