2-[4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenyl]acetic acid

• ChemBase编号: 819085
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C12(CCN(CC1)Cc1ccc(CC(=O)O)cc1)OCCCC2O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO4/c20-16-2-1-11-23-18(16)7-9-19(10-8-18)13-15-5-3-14(4-6-15)12-17(21)22/h3-6,16,20H,1-2,7-13H2,(H,21,22)
• InChIKey: LDISZUADYPVMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenyl]acetic acid
• IUPAC传统名: [4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenyl]acetic acid
• 别名: {4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.027209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5242128
• LogD (pH = 7.4): -1.5329735
• Log P: -1.5166821
• 摩尔折射率: 87.7769 cm^3
• 极化性: 34.320652 Å^3
• 极化表面积: 70.0 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: 2.71
• LOG S: -5.91
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4