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

• ChemBase编号: 536594
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H24N2O5/c1-20-17(22)11-14(18(23)24)19(20)4-6-21(7-5-19)12-13-2-3-15-16(10-13)26-9-8-25-15/h2-3,10,14H,4-9,11-12H2,1H3,(H,23,24)
• InChIKey: MDJXPTOWEHCGPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7629201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.515144
• LogD (pH = 7.4): -2.568735
• Log P: -2.5124846
• 摩尔折射率: 94.1512 cm^3
• 极化性: 36.733086 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3