(2S,4S)-4-acetamido-N-ethyl-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 400916
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C21H32N4O2/c1-4-22-21(27)20-13-17(23-16(3)26)14-25(20)19-9-11-24(12-10-19)18-7-5-15(2)6-8-18/h5-8,17,19-20H,4,9-14H2,1-3H3,(H,22,27)(H,23,26)/t17-,20-/m0/s1
• InChIKey: KTMIAXPKGPLTLY-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.412429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1025294
• LogD (pH = 7.4): 0.6093884
• Log P: 1.0550629
• 摩尔折射率: 108.2365 cm^3
• 极化性: 41.50012 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5