{[(1R,5S,6R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 492522
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1n(ccn1)CC)C)CN(C(=O)c1c(onc1C)C)C2
• Canonical SMILES: CCn1ccnc1CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-23-7-6-20-17(23)11-22(4)8-14-15-9-24(10-16(14)15)19(25)18-12(2)21-26-13(18)3/h6-7,14-16H,5,8-11H2,1-4H3/t14-,15-,16+
• InChIKey: ZBPXXONSUQCQCD-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[(1R,5S,6R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: ({(1R*,5S*,6r)-3-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7457162
• LogD (pH = 7.4): -0.2320342
• Log P: 0.090858
• 摩尔折射率: 100.8608 cm^3
• 极化性: 37.51487 Å^3
• 极化表面积: 67.4 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: -0.56
• LOG S: -2.64
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6