methyl 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 584927
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(cc(c[nH]1)c1cc(C(N2CCCC2)C)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C18H22N2O2/c1-13(20-8-3-4-9-20)14-6-5-7-15(10-14)16-11-17(19-12-16)18(21)22-2/h5-7,10-13,19H,3-4,8-9H2,1-2H3
• InChIKey: PSTKLMLTLSLSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrrole-2-carboxylate
• 别名: methyl 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.162242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.04650146
• LogD (pH = 7.4): 1.0402298
• Log P: 3.3876026
• 摩尔折射率: 88.3583 cm^3
• 极化性: 35.282585 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.6
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5