(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 367929
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: [C@@H]1([C@@H](CN(C1)C(CO)CO)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OCC(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CO
• InChI: InChI=1S/C15H21NO4/c1-10-4-2-3-5-12(10)13-6-16(11(8-17)9-18)7-14(13)15(19)20/h2-5,11,13-14,17-18H,6-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: AIOZDAYORFQKSK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5787194
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0669448
• LogD (pH = 7.4): -2.0670872
• Log P: -2.064135
• 摩尔折射率: 75.4776 cm^3
• 极化性: 29.390554 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -4.95
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5