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

• ChemBase编号: 573117
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H22N2O6/c1-20-16(22)11-13(18(24)25)19(20)4-6-21(7-5-19)17(23)12-2-3-14-15(10-12)27-9-8-26-14/h2-3,10,13H,4-9,11H2,1H3,(H,24,25)
• InChIKey: MFUIRZBCIMNJIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8304038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1053529
• LogD (pH = 7.4): -3.6806662
• Log P: -0.43250513
• 摩尔折射率: 94.4803 cm^3
• 极化性: 36.2821 Å^3
• 极化表面积: 96.38 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: 1
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 2