8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 830559
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N2O5/c21-16(12-1-2-14-15(9-12)25-8-7-24-14)20-5-3-18(4-6-20)10-13(17(22)23)19-11-18/h1-2,9,13,19H,3-8,10-11H2,(H,22,23)
• InChIKey: BHBNEBXHYFEBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4366256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9883766
• LogD (pH = 7.4): -1.9884305
• Log P: -1.9883577
• 摩尔折射率: 89.358 cm^3
• 极化性: 34.69539 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -4.5
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2