1,3-dimethyl 5-{[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 655226
• 分子式: C16H20N2O6
• 平均质量: 336.3398
• 单一同位素质量: 336.13213637
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C16H20N2O6/c1-23-14(20)10-6-11(15(21)24-2)8-12(7-10)17-16(22)18-5-3-4-13(18)9-19/h6-8,13,19H,3-5,9H2,1-2H3,(H,17,22)/t13-/m0/s1
• InChIKey: ZXWKLIGAJPLMRF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonylamino]benzene-1,3-dicarboxylate
• 别名: dimethyl 5-({[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)isophthalate

理论计算性质

JChem

• Acid pKa: 12.638259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1071792
• LogD (pH = 7.4): 1.1071769
• Log P: 1.1071793
• 摩尔折射率: 86.9452 cm^3
• 极化性: 32.564175 Å^3
• 极化表面积: 105.17 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: 2
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6