(1S,5R)-3-(5-phenyl-1,2-oxazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 639400
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(onc1)c1ccccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-2-10-23-16-9-8-15(19(23)24)12-22(13-16)20(25)17-11-21-26-18(17)14-6-4-3-5-7-14/h3-7,11,15-16H,2,8-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: DZODVIDVCOIDQG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-phenyl-1,2-oxazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-phenyl-1,2-oxazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-phenylisoxazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• Log P: 0.68
• LOG S: -2.36
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 98.2028 cm^3
• 极化性: 38.27456 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8400097
• LogD (pH = 7.4): 1.8400102
• Log P: 1.8400103