4-{[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzoic acid

• ChemBase编号: 401572
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C12(C(CNCC2)CO)CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c21-13-16-11-19-8-5-18(16)6-9-20(10-7-18)12-14-1-3-15(4-2-14)17(22)23/h1-4,16,19,21H,5-13H2,(H,22,23)
• InChIKey: HQKFWISPOCHXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzoic acid
• 别名: 4-{[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0181217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.598731
• LogD (pH = 7.4): -2.8570943
• Log P: -1.8099835
• 摩尔折射率: 90.5543 cm^3
• 极化性: 35.119576 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.24
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4