(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 855012
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: [C@@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H22F2N2O3/c19-15-4-3-12(16(20)8-15)9-21-10-13(7-14(11-21)18(24)25)17(23)22-5-1-2-6-22/h3-4,8,13-14H,1-2,5-7,9-11H2,(H,24,25)/t13-,14+/m1/s1
• InChIKey: HTRDVGDFDNLJAZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2,4-difluorobenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3960109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8601983
• LogD (pH = 7.4): -0.93616414
• Log P: -0.86071056
• 摩尔折射率: 88.5039 cm^3
• 极化性: 33.66669 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4