(2S,4S)-4-amino-1-[2-(2,5-dimethylphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 829887
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cc(C)ccc1C)N
• InChI: InChI=1S/C17H25N3O2/c1-4-19-17(22)15-9-14(18)10-20(15)16(21)8-13-7-11(2)5-6-12(13)3/h5-7,14-15H,4,8-10,18H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: HYCFGWRBRPFWIS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(2,5-dimethylphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(2,5-dimethylphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,5-dimethylphenyl)acetyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.742689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0467658
• LogD (pH = 7.4): -0.84497195
• Log P: 0.89294547
• 摩尔折射率: 86.8774 cm^3
• 极化性: 33.642624 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4