(3S,4S)-4-(pyridin-2-yl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 666457
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)c(n(c(c1)C)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C18H21N3O3/c1-11-8-13(12(2)20(11)3)17(22)21-9-14(15(10-21)18(23)24)16-6-4-5-7-19-16/h4-8,14-15H,9-10H2,1-3H3,(H,23,24)/t14-,15-/m1/s1
• InChIKey: WHAGPDIPCSMNCK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(pyridin-2-yl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(pyridin-2-yl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-pyridin-2-yl-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9400055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15012392
• LogD (pH = 7.4): -1.8174617
• Log P: 0.4928997
• Molar Refractivity: 90.4464 cm^3
• Polarizability: 33.873505 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -1.9
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3