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

• ChemBase编号: 727968
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C[C@@H]2[C@@H]([C@@H]3O[C@H]2CC3)C1
• Canonical SMILES: C1CCC(CC1)n1cncc1CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C18H27N3O/c1-2-4-13(5-3-1)21-12-19-8-14(21)9-20-10-15-16(11-20)18-7-6-17(15)22-18/h8,12-13,15-18H,1-7,9-11H2/t15-,16+,17+,18-
• InChIKey: PUJMSXHFGCKUII-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[(3-cyclohexylimidazol-4-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(1-cyclohexyl-1H-imidazol-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): -1.279284
• LogD (pH = 7.4): 0.32900667
• Log P: 1.7716548
• 摩尔折射率: 86.8592 cm^3
• 极化性: 33.984325 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: 3.01
• LOG S: -2.96
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3