8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 620213
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-13-3-4-15(16(11-13)25-2)26-10-9-21-7-5-19(6-8-21)14(18(23)24)12-17(22)20-19/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: BLSVYHYTDGSIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7235491
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9787985
• LogD (pH = 7.4): -2.0236945
• Log P: -1.9762247
• 摩尔折射率: 95.7411 cm^3
• 极化性: 37.37998 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.64
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6