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

• ChemBase编号: 533805
• 分子式: C16H18ClNO6
• 平均质量: 355.77022
• 单一同位素质量: 355.08226498
• SMILES: C1(=O)OC2(CCN(Cc3c(OCC(=O)O)ccc(c3)Cl)CC2)CO1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)COC(=O)O2)Cl
• InChI: InChI=1S/C16H18ClNO6/c17-12-1-2-13(22-9-14(19)20)11(7-12)8-18-5-3-16(4-6-18)10-23-15(21)24-16/h1-2,7H,3-6,8-10H2,(H,19,20)
• InChIKey: FDEZLEOXMZBTRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.364377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7524891
• LogD (pH = 7.4): -0.92605174
• Log P: -0.75604117
• 摩尔折射率: 84.3733 cm^3
• 极化性: 33.479004 Å^3
• 极化表面积: 85.3 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: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.97
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5