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

• ChemBase编号: 711586
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cccn1C
• InChI: InChI=1S/C17H18N2O3/c1-18-9-5-8-15(18)16(20)19-10-13(14(11-19)17(21)22)12-6-3-2-4-7-12/h2-9,13-14H,10-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: QDRGEBGDXAXEAR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3288145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58040166
• LogD (pH = 7.4): -1.1638031
• Log P: 1.7780257
• 摩尔折射率: 82.6563 cm^3
• 极化性: 31.230145 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.85
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3