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

• ChemBase编号: 566153
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1oc(nn1)c1ccccc1)C)CN(C(=O)c1occc1)C2
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-24(13-19-22-23-20(28-19)14-6-3-2-4-7-14)10-15-16-11-25(12-17(15)16)21(26)18-8-5-9-27-18/h2-9,15-17H,10-13H2,1H3/t15-,16-,17+
• InChIKey: XPJDWKBKJQNIBB-OSYLJGHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2155282
• LogD (pH = 7.4): 0.4995271
• Log P: 0.99982375
• 摩尔折射率: 115.4956 cm^3
• 极化性: 39.827263 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: 0.79
• LOG S: -2.63
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6