3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-1-one

• ChemBase编号: 552948
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)CCc1onc(c1)O
• InChI: InChI=1S/C14H18N2O4/c17-13-5-8(20-15-13)1-4-14(18)16-6-9-10(7-16)12-3-2-11(9)19-12/h5,9-12H,1-4,6-7H2,(H,15,17)/t9-,10+,11+,12-
• InChIKey: GGELULJQWIJHBI-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• 别名: 5-{3-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.022764543
• LogD (pH = 7.4): -1.1877573
• Log P: 0.14803807
• 摩尔折射率: 70.8654 cm^3
• 极化性: 26.994848 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.44
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3