(2S,4S)-4-amino-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 859341
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)N
• InChI: InChI=1S/C16H25N3O2/c1-10-6-15(21-4)11(2)5-12(10)8-19-9-13(17)7-14(19)16(20)18-3/h5-6,13-14H,7-9,17H2,1-4H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: ONIMFMZTZBDFSP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(4-methoxy-2,5-dimethylbenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.596724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1763763
• LogD (pH = 7.4): -0.9053478
• Log P: 1.0417053
• 摩尔折射率: 84.2115 cm^3
• 极化性: 32.794518 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.52
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4