2-{[3-(dimethylamino)propyl](methyl)amino}-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 821950
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(C(C(=O)O)N(CCCN(C)C)C)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(CCCN(C)C)C)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-12-10-14(11-13(2)16(12)22-6)15(17(20)21)19(5)9-7-8-18(3)4/h10-11,15H,7-9H2,1-6H3,(H,20,21)
• InChIKey: JZJXIVZRACKFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(dimethylamino)propyl](methyl)amino}-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: {[3-(dimethylamino)propyl](methyl)amino}(4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: [[3-(dimethylamino)propyl](methyl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7428867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2641973
• LogD (pH = 7.4): -0.59156716
• Log P: -0.21989794
• 摩尔折射率: 89.8607 cm^3
• 极化性: 34.665516 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8