1-[(1R,5S,6R)-6-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenoxyethan-1-one

• ChemBase编号: 533154
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1oncc1)C)CN(C2)C(=O)COc1ccccc1
• Canonical SMILES: CN(Cc1ccno1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-21(9-15-7-8-20-25-15)10-16-17-11-22(12-18(16)17)19(23)13-24-14-5-3-2-4-6-14/h2-8,16-18H,9-13H2,1H3/t16-,17-,18+
• InChIKey: GRTPDWLDLRHBSD-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenoxyethanone
• 别名: (isoxazol-5-ylmethyl)methyl{[(1R*,5S*,6r)-3-(phenoxyacetyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 16.58119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8031633
• LogD (pH = 7.4): -0.029290589
• Log P: 0.80747634
• 摩尔折射率: 94.3616 cm^3
• 极化性: 36.282894 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.33
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7