(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 531787
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O4/c1-21(2)20(27)22-10-8-15(9-11-22)18(24)23-12-16(17(13-23)19(25)26)14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: OXMRTDSNFHFKND-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-({1-[(dimethylamino)carbonyl]piperidin-4-yl}carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4379025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56910855
• LogD (pH = 7.4): -2.3308854
• Log P: 0.5276168
• 摩尔折射率: 100.9204 cm^3
• 极化性: 38.755314 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.36
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3