(2S,4R)-4-cyclohexaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 753250
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-2-23-22(27)20-15-19(24-21(26)18-11-7-4-8-12-18)16-25(20)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,2,4,7-8,11-16H2,1H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
• InChIKey: NETNHIYHHHOPOB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclohexaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclohexaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclohexylcarbonyl)amino]-N-ethyl-1-(2-phenylethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.492382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0548351
• LogD (pH = 7.4): 2.5404909
• Log P: 2.7503517
• 摩尔折射率: 107.8155 cm^3
• 极化性: 42.20285 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7