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

• ChemBase编号: 733295
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(C)cccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-3-22-21(26)19-13-17(14-24(19)18-8-10-27-11-9-18)23-20(25)12-16-7-5-4-6-15(16)2/h4-7,17-19H,3,8-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,19-/m0/s1
• InChIKey: BRKHMAGKQUCNJF-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-methylphenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-methylphenyl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.235289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.258416
• LogD (pH = 7.4): 0.44977564
• Log P: 0.9326624
• 摩尔折射率: 105.4843 cm^3
• 极化性: 41.05331 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6