4-{8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0^{2,4}]octan-1-yl}morpholine

• ChemBase编号: 85006
• 分子式: C14H21Cl2NO2
• 平均质量: 306.22804
• 单一同位素质量: 305.09493428
• SMILES: O1C2C1(CC(C1C2(C1(Cl)Cl)N1CCOCC1)(C)C)C
• Canonical SMILES: CC12OC2C2(C(C(C1)(C)C)C2(Cl)Cl)N1CCOCC1
• InChI: InChI=1S/C14H21Cl2NO2/c1-11(2)8-12(3)10(19-12)13(9(11)14(13,15)16)17-4-6-18-7-5-17/h9-10H,4-8H2,1-3H3
• InChIKey: LENBNQSXDZTTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0^{2,4}]octan-1-yl}morpholine
• IUPAC传统名: 4-{8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0^{2,4}]octan-1-yl}morpholine
• 别名: 4-(8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0~2,4~]oct-1-yl)morpholine

登记号

• MDL号: MFCD00220541
• PubChem SID: 162072122
• PubChem CID: 2795059

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7145665
• LogD (pH = 7.4): 2.7350764
• Log P: 2.7353442
• 摩尔折射率: 75.1796 cm^3
• 极化性: 30.237936 Å^3
• 极化表面积: 25.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true