(2S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 700263
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1([C@H](C(=O)N)CCC1)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C15H22N2O3/c1-11-5-6-13(14(10-11)19-2)20-9-8-17-7-3-4-12(17)15(16)18/h5-6,10,12H,3-4,7-9H2,1-2H3,(H2,16,18)/t12-/m0/s1
• InChIKey: ASRRPCGALGSGRT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.590527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16191992
• LogD (pH = 7.4): 1.2898163
• Log P: 1.4787637
• 摩尔折射率: 77.2378 cm^3
• 极化性: 30.188992 Å^3
• 极化表面积: 64.79 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: 1.98
• LOG S: -2.92
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6