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

• ChemBase编号: 492080
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(noc1C)c1ccccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-3-11-24-17-10-9-16(20(24)25)12-23(13-17)21(26)18-14(2)27-22-19(18)15-7-5-4-6-8-15/h4-8,16-17H,3,9-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WMVYMPLCYWSCOG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-3-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-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-6-propyl-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): 2.5054195
• LogD (pH = 7.4): 2.5054207
• Log P: 2.5054207
• 摩尔折射率: 103.103 cm^3
• 极化性: 40.032955 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.6
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4