8-[2-(3-methoxyphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 723728
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-20-17(22)13-16(18(23)24)19(20)6-8-21(9-7-19)10-11-26-15-5-3-4-14(12-15)25-2/h3-5,12,16H,6-11,13H2,1-2H3,(H,23,24)
• InChIKey: YYXSXWXYQXNHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8034852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2718186
• LogD (pH = 7.4): -2.2971492
• Log P: -2.2678587
• 摩尔折射率: 95.5966 cm^3
• 极化性: 37.45351 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6