2-[4-({2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)phenyl]acetic acid

• ChemBase编号: 559497
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)OC2(CCN(Cc3ccc(CC(=O)O)cc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C17H22N2O4/c20-15(21)10-13-2-4-14(5-3-13)11-19-8-1-6-17(7-9-19)12-18-16(22)23-17/h2-5H,1,6-12H2,(H,18,22)(H,20,21)
• InChIKey: ZBQQTSUGHTUVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)phenyl]acetic acid
• IUPAC传统名: [4-({2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}methyl)phenyl]acetic acid
• 别名: {4-[(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)methyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.026674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.269797
• LogD (pH = 7.4): -1.2640269
• Log P: -1.2606257
• 摩尔折射率: 84.9227 cm^3
• 极化性: 33.08821 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.36
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4