(3S,4R)-1-[(3-hydroxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 352477
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(O)ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19NO3/c20-15-8-4-5-13(9-15)10-19-11-16(17(12-19)18(21)22)14-6-2-1-3-7-14/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17+/m0/s1
• InChIKey: IQRMFCREXCRSGU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-hydroxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-hydroxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-hydroxybenzyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4259634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1611329
• LogD (pH = 7.4): 0.15552816
• Log P: 0.16296102
• 摩尔折射率: 84.7751 cm^3
• 极化性: 32.87848 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.84
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4