2-[(3S,4R)-3-(propan-2-yl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]acetic acid

• ChemBase ID: 851525
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C[C@@H]([C@@H](NC(=O)Cc2cnccc2)C1)C(C)C)CC(=O)O
• Canonical SMILES: O=C(Cc1cccnc1)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-11(2)13-8-19(10-16(21)22)9-14(13)18-15(20)6-12-4-3-5-17-7-12/h3-5,7,11,13-14H,6,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m1/s1
• InChIKey: FGLBXPOJXYFENS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-(propan-2-yl)-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-isopropyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidin-1-yl]acetic acid
• Synonyms: {(3S*,4R*)-3-isopropyl-4-[(3-pyridinylacetyl)amino]-1-pyrrolidinyl}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.43
• LOG S: -2.56
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 82.1639 cm^3
• Polarizability: 32.22047 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.479516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.336428
• LogD (pH = 7.4): -2.2680469
• Log P: -2.2674303