2-[(3R,4S)-3-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]-4-propylpyrrolidin-1-yl]acetic acid

• ChemBase ID: 480829
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)CCC)(CC1)Cn1cncc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)Cn1cncc1)CC(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-13-8-21(10-15(22)23)9-14(13)19-16(24)17(4-5-17)11-20-7-6-18-12-20/h6-7,12-14H,2-5,8-11H2,1H3,(H,19,24)(H,22,23)/t13-,14-/m0/s1
• InChIKey: ZWOKOITUIVJJOI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-[1-(1H-imidazol-1-ylmethyl)cyclopropaneamido]-4-propylpyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3R,4S)-3-[1-(imidazol-1-ylmethyl)cyclopropaneamido]-4-propylpyrrolidin-1-yl]acetic acid
• Synonyms: [(3R*,4S*)-3-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}amino)-4-propyl-1-pyrrolidinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6771365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5730066
• LogD (pH = 7.4): -2.0087638
• Log P: -1.976299
• Molar Refractivity: 88.9744 cm^3
• Polarizability: 34.75247 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: 0.4
• LOG S: -4.05
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8