8-[(5-hydroxy-2-methoxyphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 670635
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(ccc(c1)O)OC)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cc(O)ccc1OC
• InChI: InChI=1S/C20H30N2O4/c1-3-8-22-14-20(12-17(22)19(24)25)6-9-21(10-7-20)13-15-11-16(23)4-5-18(15)26-2/h4-5,11,17,23H,3,6-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: YNCVISMLGFGFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-hydroxy-2-methoxyphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(5-hydroxy-2-methoxyphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-hydroxy-2-methoxybenzyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.741816
• LogD (pH = 7.4): -0.9850269
• Log P: -0.41993976
• 摩尔折射率: 101.0829 cm^3
• 极化性: 39.497437 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.6327287

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.84
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6