(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 394418
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H27NO4/c1-23(2,28)12-11-16-7-6-10-18(13-16)21(25)24-14-19(20(15-24)22(26)27)17-8-4-3-5-9-17/h3-10,13,19-20,28H,11-12,14-15H2,1-2H3,(H,26,27)/t19-,20+/m0/s1
• InChIKey: KRYFWYGAXOJKPV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.213717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.911781
• LogD (pH = 7.4): 0.19341776
• Log P: 3.2174964
• 摩尔折射率: 108.3522 cm^3
• 极化性: 41.49292 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.93
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6