(3S,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 402452
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H23FN2O2/c1-3-4-12-9-21(11-16(12)18(22)23)10-15-8-13-7-14(19)5-6-17(13)20(15)2/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: VCTORYZGVWFNKS-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5669534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60415787
• LogD (pH = 7.4): 0.60611725
• Log P: 0.60735714
• 摩尔折射率: 87.9783 cm^3
• 极化性: 34.81782 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.51
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5