1-(4-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 826649
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC2(CC1)CCCC2)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C23H37N3O2/c1-24-12-14-25(15-13-24)17-21(27)18-28-22-6-4-20(5-7-22)16-26-11-10-23(19-26)8-2-3-9-23/h4-7,21,27H,2-3,8-19H2,1H3
• InChIKey: SCULXUDQGWDTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{2-azaspiro[4.4]nonan-2-ylmethyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[4-(2-azaspiro[4.4]non-2-ylmethyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.395676
• LogD (pH = 7.4): -0.27697015
• Log P: 2.5665832
• 摩尔折射率: 114.9061 cm^3
• 极化性: 45.332874 Å^3
• 极化表面积: 39.18 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: 2.64
• LOG S: -3.27
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7