(3S,4R)-1-(4-carboxybutanoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 692592
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H19NO5/c18-14(7-4-8-15(19)20)17-9-12(13(10-17)16(21)22)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,19,20)(H,21,22)/t12-,13+/m0/s1
• InChIKey: WVKUHWQDKLCAFB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-carboxybutanoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-carboxybutanoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-carboxybutanoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7865572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7426641
• LogD (pH = 7.4): -5.1106195
• Log P: 0.96972144
• 摩尔折射率: 77.9471 cm^3
• 极化性: 30.319653 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6