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

• ChemBase编号: 759479
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc3c(OCCO3)cc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O5/c1-20-12-19(11-14(20)18(23)24)4-6-21(7-5-19)17(22)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: CRAOITCFSHLHOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2656437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8645318
• LogD (pH = 7.4): -1.8653606
• Log P: -1.8645408
• 摩尔折射率: 94.6527 cm^3
• 极化性: 36.52602 Å^3
• 极化表面积: 79.31 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: 1.22
• LOG S: -4.94
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2