1-(2-{4-azaspiro[2.5]octan-4-ylmethyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 392101
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C12(N(Cc3c(cc(cc3)OC)OCC(CN3CCN(CC3)C)O)CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN1CCCCC21CC2
• InChI: InChI=1S/C23H37N3O3/c1-24-11-13-25(14-12-24)17-20(27)18-29-22-15-21(28-2)6-5-19(22)16-26-10-4-3-7-23(26)8-9-23/h5-6,15,20,27H,3-4,7-14,16-18H2,1-2H3
• InChIKey: VYRZMWYIGQJRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-azaspiro[2.5]octan-4-ylmethyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{4-azaspiro[2.5]octan-4-ylmethyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-(4-azaspiro[2.5]oct-4-ylmethyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.14786
• LogD (pH = 7.4): 0.3996265
• Log P: 2.0744286
• 摩尔折射率: 116.8016 cm^3
• 极化性: 45.997524 Å^3
• 极化表面积: 48.41 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: 1.87
• LOG S: -2.73
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8