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

• ChemBase编号: 551301
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(no1)c1ccccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-16(2)10-11-25-19-9-8-18(22(25)26)13-24(14-19)15-20-12-21(23-27-20)17-6-4-3-5-7-17/h3-7,10,12,18-19H,8-9,11,13-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: CPERROFUIRKZRQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[(3-phenylisoxazol-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): 1.0083324
• LogD (pH = 7.4): 2.7532754
• Log P: 3.3511806
• 摩尔折射率: 107.3473 cm^3
• 极化性: 42.252453 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: 2.98
• LOG S: -4.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5