(2R,4R)-6-phenyl-7-oxa-1-azaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopentane]

• ChemBase编号: 192414
• 分子式: C15H19NO
• 平均质量: 229.31746
• 单一同位素质量: 229.14666423
• SMILES: N12C3(C[C@H](O2)CC1c1ccccc1)CCCC3
• Canonical SMILES: c1ccc(cc1)C1C[C@H]2ON1C1(C2)CCCC1
• InChI: InChI=1S/C15H19NO/c1-2-6-12(7-3-1)14-10-13-11-15(16(14)17-13)8-4-5-9-15/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14?/m1/s1
• InChIKey: QMXWPGNYNKFWCU-KWCCSABGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-6-phenyl-7-oxa-1-azaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopentane]
• IUPAC传统名: (2R,4R)-6-phenyl-7-oxa-1-azaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopentane]

登记号

• PubChem SID: 164248324
• PubChem CID: 16397840

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.680736
• LogD (pH = 7.4): 2.7022998
• Log P: 2.702582
• 摩尔折射率: 66.9889 cm^3
• 极化性: 26.94568 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds