(5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 761996
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C12(OCCN(C1)Cc1cc(c(cc1)OCC)CO)CNCCOC2
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C18H28N2O4/c1-2-23-17-4-3-15(9-16(17)11-21)10-20-6-8-24-18(13-20)12-19-5-7-22-14-18/h3-4,9,19,21H,2,5-8,10-14H2,1H3
• InChIKey: BRHZONMMHJATHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}-2-ethoxyphenyl)methanol
• 别名: [5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)-2-ethoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.673583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.870493
• LogD (pH = 7.4): -1.2055794
• Log P: 0.528561
• 摩尔折射率: 93.0616 cm^3
• 极化性: 36.69738 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.52
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 5