methyl 5-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-2-hydroxybenzoate

• ChemBase编号: 498187
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CC2(CNCC2)CCC1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H24N2O3/c1-22-16(21)14-9-13(3-4-15(14)20)10-19-8-2-5-17(12-19)6-7-18-11-17/h3-4,9,18,20H,2,5-8,10-12H2,1H3
• InChIKey: ASKDEUXKZLDRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-2-hydroxybenzoate
• IUPAC传统名: methyl 5-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-2-hydroxybenzoate
• 别名: methyl 5-(2,7-diazaspiro[4.5]dec-7-ylmethyl)-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.665579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1746829
• LogD (pH = 7.4): -0.60654396
• Log P: 1.3046385
• 摩尔折射率: 86.0938 cm^3
• 极化性: 33.518623 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.13
• LOG S: -1.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4