N-{11'-methyl-3',5'-dioxa-11'-azaspiro[cyclohexane-1,14'-tetracyclo[6.6.1.02,6.012,15]pentadecane]-1'(15'),2'(6'),7'-trien-4-ylidene}hydroxylamine

• ChemBase编号: 182469
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c12c3[C@]4(CC1N(CCc2cc1c3OCO1)C)CC/C(=N/O)/CC4
• Canonical SMILES: O/N=C/1\CC[C@]2(CC1)CC1c3c2c2OCOc2cc3CCN1C
• InChI: InChI=1S/C18H22N2O3/c1-20-7-4-11-8-14-17(23-10-22-14)16-15(11)13(20)9-18(16)5-2-12(19-21)3-6-18/h8,13,21H,2-7,9-10H2,1H3/b19-12-/t13?,18-/m1/s1
• InChIKey: QSAYUFLRSCGDQM-WJIQTSLOSA-N

名称和登记号

名称

• IUPAC标准名: N-{11'-methyl-3',5'-dioxa-11'-azaspiro[cyclohexane-1,14'-tetracyclo[6.6.1.0^2,^6.0^1^2,^1^5]pentadecane]-1'(15'),2'(6'),7'-trien-4-ylidene}hydroxylamine
• IUPAC传统名: N-{11'-methyl-3',5'-dioxa-11'-azaspiro[cyclohexane-1,14'-tetracyclo[6.6.1.0^2,^6.0^1^2,^1^5]pentadecane]-1'(15'),2'(6'),7'-trien-4-ylidene}hydroxylamine

登记号

• PubChem SID: 164238379
• PubChem CID: 654361

理论计算性质

• Acid pKa: 10.897343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41484022
• LogD (pH = 7.4): 1.3454902
• Log P: 2.4092972
• 摩尔折射率: 86.7456 cm^3
• 极化性: 33.65336 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds