[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 505111
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C14H18N4O2/c1-12-13(2-15-1)14(12)5-18(3-10-6-19-8-16-10)4-11-7-20-9-17-11/h6-9,12-15H,1-5H2/t12-,13+,14+
• InChIKey: NPLIFQKLUFJBGJ-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.582594
• LogD (pH = 7.4): -3.968679
• Log P: -0.8327164
• 摩尔折射率: 72.5011 cm^3
• 极化性: 28.231184 Å^3
• 极化表面积: 67.33 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: 1
• Log P: -0.58
• LOG S: 0.3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6