8-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 500102
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)O)OCC)CC2)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C19H28N2O4/c1-3-25-17-10-14(4-5-16(17)22)12-21-8-6-19(7-9-21)11-15(18(23)24)20(2)13-19/h4-5,10,15,22H,3,6-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: ZTEYLBACNDHLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-ethoxy-4-hydroxybenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6491733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.673957
• LogD (pH = 7.4): -1.9166276
• Log P: -1.008438
• 摩尔折射率: 96.5589 cm^3
• 极化性: 37.66073 Å^3
• 极化表面积: 73.24 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: 1.11
• LOG S: -4.76
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5