(2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 391611
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)Cc2cc(ccc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccc(c1)C)NC(=O)COC
• InChI: InChI=1S/C19H27N3O4/c1-4-20-19(25)16-10-15(21-17(23)12-26-3)11-22(16)18(24)9-14-7-5-6-13(2)8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,20,25)(H,21,23)/t15-,16-/m0/s1
• InChIKey: MZOGWSDOZWIIKZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(methoxyacetyl)amino]-1-[(3-methylphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.343188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.024249123
• LogD (pH = 7.4): 0.024249088
• Log P: 0.024249133
• 摩尔折射率: 97.7334 cm^3
• 极化性: 37.81089 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7