N-[2-(2,6-dimethoxyphenoxy)ethyl]-1-oxaspiro[4.4]nonan-3-amine

• ChemBase编号: 669183
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: c1(c(OC)cccc1OC)OCCNC1CC2(OC1)CCCC2
• Canonical SMILES: COc1cccc(c1OCCNC1COC2(C1)CCCC2)OC
• InChI: InChI=1S/C18H27NO4/c1-20-15-6-5-7-16(21-2)17(15)22-11-10-19-14-12-18(23-13-14)8-3-4-9-18/h5-7,14,19H,3-4,8-13H2,1-2H3
• InChIKey: PBXLJQXJXMTIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,6-dimethoxyphenoxy)ethyl]-1-oxaspiro[4.4]nonan-3-amine
• IUPAC传统名: N-[2-(2,6-dimethoxyphenoxy)ethyl]-1-oxaspiro[4.4]nonan-3-amine
• 别名: N-[2-(2,6-dimethoxyphenoxy)ethyl]-1-oxaspiro[4.4]nonan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7068807
• LogD (pH = 7.4): 0.7876167
• Log P: 2.3155255
• 摩尔折射率: 88.0849 cm^3
• 极化性: 35.222607 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.54
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 7