(1R,2R,6S,7S)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 492608
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1(c(CN2C[C@H]3[C@H]([C@H]4O[C@@H]3CC4)C2)ccn1)c1ccccc1
• Canonical SMILES: C1C[C@H]2O[C@@H]1[C@H]1[C@@H]2CN(C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-2-4-13(5-3-1)21-14(8-9-19-21)10-20-11-15-16(12-20)18-7-6-17(15)22-18/h1-5,8-9,15-18H,6-7,10-12H2/t15-,16+,17+,18-
• InChIKey: ITKIRKOBHKKZJG-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(2-phenylpyrazol-3-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2155336
• LogD (pH = 7.4): 0.40576133
• Log P: 1.9529967
• 摩尔折射率: 86.3552 cm^3
• 极化性: 34.02064 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.15
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3