(1S,6R)-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 841415
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C14H21N3O2/c1-3-12-16-9(2)13(19-12)14(18)17-10-4-5-11(17)8-15-7-6-10/h10-11,15H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: VBCXNACJFNQMAQ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(2-ethyl-4-methyl-1,3-oxazol-5-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): -2.7895794
• LogD (pH = 7.4): -1.1920625
• Log P: 0.13746448
• 摩尔折射率: 71.678 cm^3
• 极化性: 27.507141 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: -0.72
• LOG S: -1.82
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2