2-(2-methoxy-5-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetic acid

• ChemBase编号: 438628
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1(Cc2cc(OCC(=O)O)c(cc2)OC)CCC2(CC1)CCOCC2
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H27NO5/c1-23-16-3-2-15(12-17(16)25-14-18(21)22)13-20-8-4-19(5-9-20)6-10-24-11-7-19/h2-3,12H,4-11,13-14H2,1H3,(H,21,22)
• InChIKey: IILDGNCCJVQQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetic acid
• IUPAC传统名: 2-methoxy-5-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxyacetic acid
• 别名: [2-methoxy-5-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2217686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0397575
• LogD (pH = 7.4): -1.0632294
• Log P: -1.0391896
• 摩尔折射率: 94.3267 cm^3
• 极化性: 36.91302 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 1.28
• LOG S: -4.91
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6