(3S,4S)-1-[2-(1-methylpiperidin-4-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 825962
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CCN(CC1)C)c1ncccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H25N3O3/c1-20-8-5-13(6-9-20)10-17(22)21-11-14(15(12-21)18(23)24)16-4-2-3-7-19-16/h2-4,7,13-15H,5-6,8-12H2,1H3,(H,23,24)/t14-,15-/m1/s1
• InChIKey: KERWOTGAUBSQRR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(1-methylpiperidin-4-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(1-methylpiperidin-4-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-methylpiperidin-4-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7445216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4063034
• LogD (pH = 7.4): -2.3775585
• Log P: -2.3695488
• Molar Refractivity: 90.1224 cm^3
• Polarizability: 35.173183 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -0.83
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4