3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 711606
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-24-13-19(7-3-8-19)18(23)20-9-6-15(12-20)10-14-4-2-5-16(11-14)17(21)22/h2,4-5,11,15H,3,6-10,12-13H2,1H3,(H,21,22)
• InChIKey: RJTHVQSKPMEQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0999306
• LogD (pH = 7.4): -0.5663339
• Log P: 2.5665243
• 摩尔折射率: 91.2512 cm^3
• 极化性: 35.207043 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.71
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6