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

• ChemBase编号: 576497
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(no1)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-20-10-14-7-8-16(12-20)21(11-14)13-17-9-18(19-22-17)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: JPNUEBDLWXGHIX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(3-phenylisoxazol-5-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): -1.6853807
• LogD (pH = 7.4): 0.46262914
• Log P: 2.6494706
• 摩尔折射率: 88.5559 cm^3
• 极化性: 35.468792 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: 1.55
• LOG S: -1.69
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3