3,5-dimethoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]benzoic acid

• ChemBase编号: 344901
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C15H21NO5/c1-19-10-4-5-16(8-10)9-13-12(15(17)18)6-11(20-2)7-14(13)21-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: JUIDEQZNERYAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]benzoic acid
• 别名: 3,5-dimethoxy-2-[(3-methoxypyrrolidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 2.7697527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5701122
• LogD (pH = 7.4): -1.6397353
• Log P: -1.5708714
• 摩尔折射率: 78.3934 cm^3
• 极化性: 30.26576 Å^3
• 极化表面积: 68.23 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: 1.12
• LOG S: -2.31
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6