(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 420666
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)c2c([nH]cc2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C14H20N2O3/c1-3-4-10-7-16(8-12(10)14(18)19)13(17)11-5-6-15-9(11)2/h5-6,10,12,15H,3-4,7-8H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
• InChIKey: XCLWAWMUYKEJOA-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4605794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5132712
• LogD (pH = 7.4): -1.2513379
• Log P: 1.5892433
• 摩尔折射率: 72.1388 cm^3
• 极化性: 27.189787 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.62
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4