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

• ChemBase编号: 793543
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC2(CCC1)CCOCC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C18H25NO4/c20-17(21)13-23-16-5-2-1-4-15(16)12-19-9-3-6-18(14-19)7-10-22-11-8-18/h1-2,4-5H,3,6-14H2,(H,20,21)
• InChIKey: ACORKVMBLQDTTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3835313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72734445
• LogD (pH = 7.4): -0.7339962
• Log P: -0.725731
• 摩尔折射率: 87.7095 cm^3
• 极化性: 34.379093 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.14
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5