(2S,4R)-N-ethyl-4-(2-phenylacetamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 513752
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ccccc1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-23-21(27)19-13-18(15-25(19)14-17-8-10-22-11-9-17)24-20(26)12-16-6-4-3-5-7-16/h3-11,18-19H,2,12-15H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1
• InChIKey: ADDCBMRYDVAZDB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-phenylacetamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-phenylacetamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(phenylacetyl)amino]-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.017362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.02721925
• LogD (pH = 7.4): 0.9191739
• Log P: 0.9648556
• 摩尔折射率: 104.4233 cm^3
• 极化性: 40.648434 Å^3
• 极化表面积: 74.33 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: -0.04
• LOG S: -1.85
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7