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

• ChemBase编号: 688705
• 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)CN(Cc1cc(OCC(=O)O)ccc1)CCC2)C
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H22N2O5/c1-18-11-17(24-16(18)22)6-3-7-19(12-17)9-13-4-2-5-14(8-13)23-10-15(20)21/h2,4-5,8H,3,6-7,9-12H2,1H3,(H,20,21)
• InChIKey: KPJOAGYKQQJRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3997009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4091994
• LogD (pH = 7.4): -1.517798
• Log P: -1.4109272
• 摩尔折射率: 86.1942 cm^3
• 极化性: 33.799713 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: 1.01
• LOG S: -2.11
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5