(2S,4R)-N,N-diethyl-4-[2-(2-methylphenyl)acetamido]-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 502746
• 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)N(CC)CC)C[C@H](C1)NC(=O)Cc1c(C)cccc1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-5-20(26)24-14-17(13-18(24)21(27)23(6-2)7-3)22-19(25)12-16-11-9-8-10-15(16)4/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: HWTSTAOUCGPEIG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[2-(2-methylphenyl)acetamido]-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[2-(2-methylphenyl)acetamido]-1-propanoylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(2-methylphenyl)acetyl]amino}-1-propionyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.11
• LOG S: -2.87
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.4793905
• LogD (pH = 7.4): 1.4793905
• Log P: 1.4793905
• 摩尔折射率: 105.5522 cm^3
• 极化性: 40.774284 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.719763
• 质子受体: 3
• 质子供体: 1