2-[4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 359280
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(OCC(=O)O)cc1)CC2)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H22N2O5/c1-18-12-17(24-16(18)22)6-8-19(9-7-17)10-13-2-4-14(5-3-13)23-11-15(20)21/h2-5H,6-12H2,1H3,(H,20,21)
• InChIKey: NBEMKWHIOBKTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxyacetic acid
• 别名: {4-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1921978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8710034
• LogD (pH = 7.4): -1.9166107
• Log P: -1.8711997
• 摩尔折射率: 86.415 cm^3
• 极化性: 33.799683 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.12
• LOG S: -2.2
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5