{[(1R,5S,6S)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(ethyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 678696
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2C[C@@H]3[C@@H]([C@H]3CN(Cc3nc(no3)C)CC)C2)c(oc(c1)C)C
• Canonical SMILES: CCN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(oc1C)C)Cc1onc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-5-22(10-18-20-13(4)21-26-18)7-15-16-8-23(9-17(15)16)19(24)14-6-11(2)25-12(14)3/h6,15-17H,5,7-10H2,1-4H3/t15-,16-,17+
• InChIKey: OAGVNWDIYBYKTJ-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(ethyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[(1R,5S,6S)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(ethyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-{[(1R*,5S*,6r)-3-(2,5-dimethyl-3-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6905234
• LogD (pH = 7.4): 0.90410525
• Log P: 1.2028483
• 摩尔折射率: 99.8794 cm^3
• 极化性: 36.7219 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6