[5-({7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 636859
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3oc(cc3)CO)CC2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C23H32N2O4/c1-27-21-6-3-5-18(22(21)28-2)13-24-11-4-9-23(16-24)10-12-25(17-23)14-19-7-8-20(15-26)29-19/h3,5-8,26H,4,9-17H2,1-2H3
• InChIKey: JBPASXRHEUNCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)furan-2-yl]methanol
• 别名: (5-{[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3947744
• LogD (pH = 7.4): 0.35316584
• Log P: 2.0844536
• 摩尔折射率: 114.0056 cm^3
• 极化性: 44.284523 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.85
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 5