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

• ChemBase编号: 578567
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-19-15(21)11-14(17(23)24)18(19)6-8-20(9-7-18)16(22)12-4-3-5-13(10-12)25-2/h3-5,10,14H,6-9,11H2,1-2H3,(H,23,24)
• InChIKey: WAJDUGKMQSJCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9003904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7086365
• LogD (pH = 7.4): -3.3167028
• Log P: -0.10330891
• 摩尔折射率: 89.9861 cm^3
• 极化性: 34.441685 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.21
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3