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

• ChemBase编号: 636366
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C19H28N2O3/c1-2-8-21-14-19(12-17(21)18(23)24)6-9-20(10-7-19)13-15-4-3-5-16(22)11-15/h3-5,11,17,22H,2,6-10,12-14H2,1H3,(H,23,24)
• InChIKey: FDQLRWGTPRCHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.761089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9933922
• LogD (pH = 7.4): -1.2402453
• Log P: -0.41913885
• 摩尔折射率: 94.6197 cm^3
• 极化性: 36.97463 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -4.77
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5