3-[(3R,4S)-3-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 375917
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)C(C)C)(CC1)Cn1cncc1
• Canonical SMILES: OC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)C1(CC1)Cn1cncc1)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)14-9-21(7-3-16(23)24)10-15(14)20-17(25)18(4-5-18)11-22-8-6-19-12-22/h6,8,12-15H,3-5,7,9-11H2,1-2H3,(H,20,25)(H,23,24)/t14-,15+/m1/s1
• InChIKey: YZIIINUPXAJKQX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-[1-(imidazol-1-ylmethyl)cyclopropaneamido]-4-isopropylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-3-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}amino)-4-isopropyl-1-pyrrolidinyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.435517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5035584
• LogD (pH = 7.4): -1.9515653
• Log P: -1.915827
• Molar Refractivity: 93.6214 cm^3
• Polarizability: 36.58657 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.24
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8