(3S,4R)-4-(3-fluorophenyl)-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 644652
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCCC(=O)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C22H24FNO3/c1-15-7-9-16(10-8-15)21(25)6-3-11-24-13-19(20(14-24)22(26)27)17-4-2-5-18(23)12-17/h2,4-5,7-10,12,19-20H,3,6,11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
• InChIKey: INGVBVSXSYFZRF-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2203345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1581906
• LogD (pH = 7.4): 1.1390373
• Log P: 1.158884
• 摩尔折射率: 102.7953 cm^3
• 极化性: 39.277393 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.06
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7