8-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 448574
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(cc(c1)C)C)OC)CC2
• Canonical SMILES: COc1c(CN2CCC3(CC2)C(CC(=O)N3C)C(=O)O)cc(cc1C)C
• InChI: InChI=1S/C20H28N2O4/c1-13-9-14(2)18(26-4)15(10-13)12-22-7-5-20(6-8-22)16(19(24)25)11-17(23)21(20)3/h9-10,16H,5-8,11-12H2,1-4H3,(H,24,25)
• InChIKey: HIHYHCQXUHGEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-methoxy-3,5-dimethylbenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.69479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.16553
• LogD (pH = 7.4): -1.1860361
• Log P: -1.1624542
• 摩尔折射率: 99.7394 cm^3
• 极化性: 38.43338 Å^3
• 极化表面积: 70.08 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: 2.16
• LOG S: -3.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4