2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}benzoic acid

• ChemBase编号: 676607
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC2(OCC1)CCCC2
• Canonical SMILES: OC(=O)c1ccccc1CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H21NO3/c18-15(19)14-6-2-1-5-13(14)11-17-9-10-20-16(12-17)7-3-4-8-16/h1-2,5-6H,3-4,7-12H2,(H,18,19)
• InChIKey: ZZLVWSBNDJHUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}benzoic acid
• IUPAC传统名: 2-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}benzoic acid
• 别名: 2-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1722403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0873426
• LogD (pH = 7.4): -0.1633088
• Log P: -0.0886013
• 摩尔折射率: 77.2342 cm^3
• 极化性: 29.983946 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3