methyl 3-(cyclobutylmethoxy)-5-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoate

• ChemBase编号: 712920
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(CC1)(O)CO
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCC(C1)(O)CO
• InChI: InChI=1S/C19H25NO6/c1-25-18(23)15-7-14(8-16(9-15)26-10-13-3-2-4-13)17(22)20-6-5-19(24,11-20)12-21/h7-9,13,21,24H,2-6,10-12H2,1H3
• InChIKey: QUANKCZYTDYBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[3-hydroxy-3-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.525421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83395636
• LogD (pH = 7.4): 0.8339561
• Log P: 0.8339564
• 摩尔折射率: 95.0021 cm^3
• 极化性: 36.532597 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7