2-[2-methoxy-6-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]propanoic acid

• ChemBase编号: 723214
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OC(C(=O)O)C)c(OC)ccc1)CC2)C
• Canonical SMILES: COc1cccc(c1OC(C(=O)O)C)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O6/c1-13(17(22)23)26-16-14(5-4-6-15(16)25-3)11-21-9-7-19(8-10-21)12-20(2)18(24)27-19/h4-6,13H,7-12H2,1-3H3,(H,22,23)
• InChIKey: LSXQPTAEUJPART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-6-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-methoxy-6-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]propanoic acid
• 别名: 2-{2-methoxy-6-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4349604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4537944
• LogD (pH = 7.4): -1.575019
• Log P: -1.4558722
• 摩尔折射率: 97.3721 cm^3
• 极化性: 38.177036 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6
• 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: -2.67
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6