2-[4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenyl]acetic acid

• ChemBase编号: 528102
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(CC(=O)O)cc1)CCC2)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H22N2O4/c1-18-11-17(23-16(18)22)7-2-8-19(12-17)10-14-5-3-13(4-6-14)9-15(20)21/h3-6H,2,7-12H2,1H3,(H,20,21)
• InChIKey: KMCNDYREQFNDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenyl]acetic acid
• IUPAC传统名: [4-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenyl]acetic acid
• 别名: {4-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]phenyl}acetic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0798388
• LogD (pH = 7.4): -1.1607593
• Log P: -1.074292
• 摩尔折射率: 84.954 cm^3
• 极化性: 33.08821 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0444164
• 质子受体: 4