2-[2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 675757
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1C(=O)CCC2(C1)CCN(Cc1cc(OCC(=O)O)c(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC2(CC1)CCC(=O)NC2
• InChI: InChI=1S/C19H26N2O5/c1-25-15-3-2-14(10-16(15)26-12-18(23)24)11-21-8-6-19(7-9-21)5-4-17(22)20-13-19/h2-3,10H,4-9,11-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: WHJXLMQOASBAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenoxyacetic acid
• 别名: {2-methoxy-5-[(3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2147634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9936644
• LogD (pH = 7.4): -2.0205538
• Log P: -1.9932185
• 摩尔折射率: 95.8771 cm^3
• 极化性: 37.44984 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.02
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6