(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3E)-hex-3-enoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 636185
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C/C=C/CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CC/C=C/CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N3O3/c1-4-5-6-7-18(23)21-10-15-8-9-16(11-21)22(19(15)24)12-17-13(2)20-25-14(17)3/h5-6,15-16H,4,7-12H2,1-3H3/b6-5+/t15-,16+/m0/s1
• InChIKey: IKYPPRZPXLFUBT-DZEZYYDTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3E)-hex-3-enoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3E)-hex-3-enoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(3E)-3-hexenoyl]-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): 1.2669609
• LogD (pH = 7.4): 1.2670032
• Log P: 1.2670038
• 摩尔折射率: 97.1463 cm^3
• 极化性: 36.359974 Å^3
• 极化表面积: 66.65 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: 1.81
• LOG S: -3.27
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5