(2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 336252
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)C(Nc2ccc(cc2)OC)(C)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C(Nc1ccc(cc1)OC)(C)C)N
• InChI: InChI=1S/C18H28N4O3/c1-5-20-16(23)15-10-12(19)11-22(15)17(24)18(2,3)21-13-6-8-14(25-4)9-7-13/h6-9,12,15,21H,5,10-11,19H2,1-4H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: HQRCYEVPOBUVCL-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.547395
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9199493
• LogD (pH = 7.4): -1.714955
• Log P: 0.022974692
• 摩尔折射率: 97.4362 cm^3
• 极化性: 37.468906 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 0.14
• LOG S: -3.17
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6