3-[(3R,4S)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 701166
• Molecular Formular: C16H25ClN4O3
• Molecular Mass: 356.8477
• Monoisotopic Mass: 356.16151836
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)CCn1ncc(c1)Cl
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCn1ncc(c1)Cl)CCC(=O)O)C
• InChI: InChI=1S/C16H25ClN4O3/c1-11(2)13-9-20(5-4-16(23)24)10-14(13)19-15(22)3-6-21-8-12(17)7-18-21/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: UGEHNHZDAINRNT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanamido]-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-[3-(4-chloropyrazol-1-yl)propanamido]-4-isopropylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3R*,4S*)-3-{[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]amino}-4-isopropyl-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.677356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7046192
• LogD (pH = 7.4): -1.703461
• Log P: -1.7010355
• Molar Refractivity: 102.2048 cm^3
• Polarizability: 35.577656 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: 1.54
• LOG S: -3.12
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8