(2S,4S)-N-ethyl-1-[2-(propan-2-yloxy)acetyl]-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 448084
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccncc1)C(=O)COC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC(C)C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O4/c1-4-21-19(26)16-10-15(11-23(16)18(25)12-27-13(2)3)22-17(24)9-14-5-7-20-8-6-14/h5-8,13,15-16H,4,9-12H2,1-3H3,(H,21,26)(H,22,24)/t15-,16-/m0/s1
• InChIKey: IUDRLRKMEBFDLL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[2-(propan-2-yloxy)acetyl]-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(2-isopropoxyacetyl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(isopropoxyacetyl)-4-[(pyridin-4-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.939132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0467876
• LogD (pH = 7.4): -0.9351459
• Log P: -0.9334617
• 摩尔折射率: 99.7027 cm^3
• 极化性: 38.84889 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.14
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 8