(1S,6R)-3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 337055
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1onc(c1)C1CCCCC1)N2
• InChI: InChI=1S/C17H25N3O2/c21-17-8-13-6-7-14(18-13)10-20(17)11-15-9-16(19-22-15)12-4-2-1-3-5-12/h9,12-14,18H,1-8,10-11H2/t13-,14+/m1/s1
• InChIKey: DGUVSSZEHXJNHZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(3-cyclohexylisoxazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4552659
• LogD (pH = 7.4): -0.86149496
• Log P: 1.7702258
• 摩尔折射率: 83.7312 cm^3
• 极化性: 32.569035 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3