1-(2-{4-azaspiro[2.5]octan-4-ylmethyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 824804
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C12(N(Cc3c(OCC(CN4CCOCC4)O)c(OC)ccc3)CCCC2)CC1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCCCC21CC2
• InChI: InChI=1S/C22H34N2O4/c1-26-20-6-4-5-18(15-24-10-3-2-7-22(24)8-9-22)21(20)28-17-19(25)16-23-11-13-27-14-12-23/h4-6,19,25H,2-3,7-17H2,1H3
• InChIKey: SFJPRTWIVYNDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-azaspiro[2.5]octan-4-ylmethyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{4-azaspiro[2.5]octan-4-ylmethyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-(4-azaspiro[2.5]oct-4-ylmethyl)-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.659581
• LogD (pH = 7.4): 1.1047863
• Log P: 2.0088086
• 摩尔折射率: 109.826 cm^3
• 极化性: 43.322582 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.9
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8