(1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 394318
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)CC)Cc1ccccc1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-17-10-19(25-21-17)14-22-12-16-8-9-18(13-22)23(20(16)24)11-15-6-4-3-5-7-15/h3-7,10,16,18H,2,8-9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IRPWFVDVJISKDZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3-ethylisoxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78665054
• LogD (pH = 7.4): 2.2907577
• Log P: 2.513238
• 摩尔折射率: 97.2959 cm^3
• 极化性: 37.35294 Å^3
• 极化表面积: 49.58 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: 2.13
• LOG S: -3.49
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5