(1S,6R)-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 462845
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(noc(c1)C(C)C)C(=O)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H21N3O2/c1-9(2)13-7-12(16-19-13)14(18)17-6-5-10-3-4-11(8-17)15-10/h7,9-11,15H,3-6,8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: QXVNLSFLGUIWGD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(5-isopropylisoxazol-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0782676
• LogD (pH = 7.4): -1.7724559
• Log P: 1.1580535
• 摩尔折射率: 72.6473 cm^3
• 极化性: 27.58445 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.67
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2