(2R)-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 591670
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(Cc2c(OCC(=C)C)c(OC)ccc2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C17H24N2O3/c1-12(2)11-22-16-13(6-4-8-15(16)21-3)10-19-9-5-7-14(19)17(18)20/h4,6,8,14H,1,5,7,9-11H2,2-3H3,(H2,18,20)/t14-/m1/s1
• InChIKey: XVKSBCFCSKMOBF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.647494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.551671
• LogD (pH = 7.4): 1.7669932
• Log P: 1.8627056
• 摩尔折射率: 86.1649 cm^3
• 极化性: 33.69878 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.36
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7