8-{furo[3,2-c]pyridin-4-yl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 664190
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c2c(occ2)ccn1)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1nccc2c1cco2
• InChI: InChI=1S/C19H25N3O3/c1-2-8-22-13-19(12-15(22)18(23)24)5-9-21(10-6-19)17-14-4-11-25-16(14)3-7-20-17/h3-4,7,11,15H,2,5-6,8-10,12-13H2,1H3,(H,23,24)
• InChIKey: TZYANJFERRSBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{furo[3,2-c]pyridin-4-yl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{furo[3,2-c]pyridin-4-yl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-furo[3,2-c]pyridin-4-yl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5340164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3435263
• LogD (pH = 7.4): -0.15566081
• Log P: -0.15381795
• 摩尔折射率: 95.5224 cm^3
• 极化性: 37.628506 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.31
• LOG S: -5.75
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4