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

• ChemBase编号: 441464
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(no1)CC)C)CN(C(=O)c1c(onc1C)C)C2
• Canonical SMILES: CCc1noc(n1)CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-5-15-19-16(26-21-15)9-22(4)6-12-13-7-23(8-14(12)13)18(24)17-10(2)20-25-11(17)3/h12-14H,5-9H2,1-4H3/t12-,13-,14+
• InChIKey: FMEQNAQSBIEVLB-ZSOGYDGISA-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}[(3-ethyl-1,2,4-oxadiazol-5-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}[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: ({(1R*,5S*,6r)-3-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.81115305
• LogD (pH = 7.4): 0.6411193
• Log P: 0.82947564
• 摩尔折射率: 98.1281 cm^3
• 极化性: 35.875565 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6