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

• ChemBase编号: 663767
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1([C@H](C(=O)N)CCC1)Cc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H22N2O2/c1-12(2)11-20-14-6-3-5-13(9-14)10-18-8-4-7-15(18)16(17)19/h3,5-6,9,15H,1,4,7-8,10-11H2,2H3,(H2,17,19)/t15-/m0/s1
• InChIKey: RVBOOQJMCCSNLH-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.89232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11067922
• LogD (pH = 7.4): 1.7116277
• Log P: 2.020377
• 摩尔折射率: 79.7017 cm^3
• 极化性: 31.182102 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.37
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6