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

• ChemBase编号: 565643
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(no1)C1CCCCC1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-10-9-23-17-8-7-16(20(23)24)12-22(13-17)14-18-11-19(21-26-18)15-5-3-2-4-6-15/h11,15-17H,2-10,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: FGAORAPXMUMGEU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.791897 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28205734
• LogD (pH = 7.4): 1.4783146
• Log P: 2.1547558
• 摩尔折射率: 100.3021 cm^3

Provided by Chembridge

• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.52