(2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 816485
• 分子式: C19H28N2O6
• 平均质量: 380.43542
• 单一同位素质量: 380.19473663
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(CO)CO)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC(CO)CO)C(=O)O
• InChI: InChI=1S/C19H28N2O6/c1-4-19(18(25)26)9-15(17(24)20-13(10-22)11-23)16(21(19)2)12-5-7-14(27-3)8-6-12/h5-8,13,15-16,22-23H,4,9-11H2,1-3H3,(H,20,24)(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: YFMYDZKYSAYCOH-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-[(1,3-dihydroxypropan-2-yl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}carbonyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2906275
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.388011
• LogD (pH = 7.4): -2.388875
• Log P: -2.3880203
• 摩尔折射率: 98.4019 cm^3
• 极化性: 38.76667 Å^3
• 极化表面积: 119.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 0.5
• LOG S: -4.47
• 极化表面积: 119.33 Å^2
• 可自由旋转的化学键: 8