2-[2-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 583608
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H24N2O4/c1-19-9-4-7-18(17(19)23)8-10-20(13-18)11-14-5-2-3-6-15(14)24-12-16(21)22/h2-3,5-6H,4,7-13H2,1H3,(H,21,22)
• InChIKey: YNUDJPQCDUESAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenoxyacetic acid
• 别名: {2-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4678879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5470166
• LogD (pH = 7.4): -1.5485255
• Log P: -1.5448756
• 摩尔折射率: 89.7614 cm^3
• 极化性: 34.910496 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5