(3S,4S)-4-cyclopropyl-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 585644
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(Cc1c(F)cccc1)C)C1CC1)C(=O)O
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O3/c1-20(8-13-4-2-3-5-16(13)19)11-17(22)21-9-14(12-6-7-12)15(10-21)18(23)24/h2-5,12,14-15H,6-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: VUOHLWGMILILNG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[N-(2-fluorobenzyl)-N-methylglycyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8636672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7349114
• LogD (pH = 7.4): -1.5736762
• Log P: -0.71450776
• 摩尔折射率: 87.9632 cm^3
• 极化性: 33.91804 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6