(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 665724
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1oc(cc1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H21NO3/c1-2-14-8-9-15(22-14)10-19-11-16(17(12-19)18(20)21)13-6-4-3-5-7-13/h3-9,16-17H,2,10-12H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: YGEBEHWLSLXQJY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 3.21
• LOG S: -6.19
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 84.8588 cm^3
• 极化性: 32.74555 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.740655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24449411
• LogD (pH = 7.4): 0.24828397
• Log P: 0.24959402