2-[(3S,4R)-3-cyclopropyl-4-[4-(1H-1,2,4-triazol-1-yl)butanamido]pyrrolidin-1-yl]acetic acid

• ChemBase ID: 327352
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCCn2ncnc2)C1)C1CC1)CC(=O)O
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O)CCCn1ncnc1
• InChI: InChI=1S/C15H23N5O3/c21-14(2-1-5-20-10-16-9-17-20)18-13-7-19(8-15(22)23)6-12(13)11-3-4-11/h9-13H,1-8H2,(H,18,21)(H,22,23)/t12-,13+/m1/s1
• InChIKey: SMUZNUZSVBOGPH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-[4-(1H-1,2,4-triazol-1-yl)butanamido]pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-cyclopropyl-4-[4-(1,2,4-triazol-1-yl)butanamido]pyrrolidin-1-yl]acetic acid
• Synonyms: ((3S*,4R*)-3-cyclopropyl-4-{[4-(1H-1,2,4-triazol-1-yl)butanoyl]amino}-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5199895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4023876
• LogD (pH = 7.4): -3.4061115
• Log P: -3.4023001
• Molar Refractivity: 94.8275 cm^3
• Polarizability: 32.07049 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.73
• LOG S: -4.3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 8