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

• ChemBase编号: 587245
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(occ1CN1[C@H]2CN(C[C@@H](C1)CC2)C)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-20-9-14-7-8-17(12-20)21(10-14)11-16-13-22-18(19-16)15-5-3-2-4-6-15/h2-6,13-14,17H,7-12H2,1H3/t14-,17+/m0/s1
• InChIKey: GBEJEMGRXNXPFC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-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): -1.463344
• LogD (pH = 7.4): 0.24306366
• Log P: 2.3799818
• 摩尔折射率: 97.761 cm^3
• 极化性: 34.770767 Å^3
• 极化表面积: 32.51 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: 2.23
• LOG S: -2.27
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3