(3S,4S)-1-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 561561
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)N1Cc2c(CC1)cccc2)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1C[C@H]([C@@H](C1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C22H25N3O3/c26-21(25-12-8-16-5-1-2-6-17(16)13-25)9-11-24-14-18(19(15-24)22(27)28)20-7-3-4-10-23-20/h1-7,10,18-19H,8-9,11-15H2,(H,27,28)/t18-,19-/m1/s1
• InChIKey: HKJOJVSTHINKAY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.257348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1491104
• LogD (pH = 7.4): -1.1514453
• Log P: -1.1477642
• Molar Refractivity: 105.8716 cm^3
• Polarizability: 41.064148 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5