3-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}benzoic acid

• ChemBase编号: 408886
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(CC2(OCC1)CCCC2)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H21NO3/c18-15(19)14-5-3-4-13(10-14)11-17-8-9-20-16(12-17)6-1-2-7-16/h3-5,10H,1-2,6-9,11-12H2,(H,18,19)
• InChIKey: NIBKXNORHGWBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}benzoic acid
• IUPAC传统名: 3-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}benzoic acid
• 别名: 3-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5106852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.055593967
• LogD (pH = 7.4): -0.20112236
• Log P: -0.05825814
• 摩尔折射率: 77.2342 cm^3
• 极化性: 29.983625 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