8-[3-(4-carbamoylphenoxy)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 357362
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1C(C(=O)O)CC2(C1)CCN(CC2)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H27N3O4/c20-17(23)14-2-4-15(5-3-14)26-11-1-8-22-9-6-19(7-10-22)12-16(18(24)25)21-13-19/h2-5,16,21H,1,6-13H2,(H2,20,23)(H,24,25)
• InChIKey: JLAKKGHZKMCHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-carbamoylphenoxy)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[3-(4-carbamoylphenoxy)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{3-[4-(aminocarbonyl)phenoxy]propyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0217247
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.2668314
• LogD (pH = 7.4): -3.7121692
• Log P: -2.094076
• 摩尔折射率: 97.9549 cm^3
• 极化性: 38.065758 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.72
• LOG S: -4.52
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7