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

• ChemBase编号: 505651
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(on1)C)CC)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: CCN(Cc1noc(n1)C)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-4-23(12-19-21-14(3)26-22-19)9-16-17-10-24(11-18(16)17)20(25)15-8-6-5-7-13(15)2/h5-8,16-18H,4,9-12H2,1-3H3/t16-,17-,18+
• InChIKey: UXLVVOHCANCLRG-NNZMDNLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0022249
• LogD (pH = 7.4): 2.1337168
• Log P: 2.2096367
• 摩尔折射率: 102.1078 cm^3
• 极化性: 38.04019 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6