(2S,4R)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 693327
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CNC(=O)N)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)CNC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-2-20-17(25)15-10-14(22-16(24)11-21-18(19)26)12-23(15)9-8-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,20,25)(H,22,24)(H3,19,21,26)/t14-,15+/m1/s1
• InChIKey: CLFIIBSYXVNUHH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[N-(aminocarbonyl)glycyl]amino}-N-ethyl-1-(2-phenylethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.626623
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.5309813
• LogD (pH = 7.4): -1.0254651
• Log P: -0.8019793
• 摩尔折射率: 98.0935 cm^3
• 极化性: 37.938457 Å^3
• 极化表面积: 116.56 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: 4
• 质子供体: 4
• Log P: -1.01
• LOG S: -2.28
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 8