3-[(3R,4S)-3-(4-cyanobenzamido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 332844
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)c1ccc(C#N)cc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)C#N)CCC(=O)O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)15-10-21(8-7-17(22)23)11-16(15)20-18(24)14-5-3-13(9-19)4-6-14/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,20,24)(H,22,23)/t15-,16+/m1/s1
• InChIKey: OZXPPFJLAAFIQS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(4-cyanobenzamido)-4-(propan-2-yl)pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-(4-cyanobenzamido)-4-isopropylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-3-[(4-cyanobenzoyl)amino]-4-isopropyl-1-pyrrolidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3822353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9357212
• LogD (pH = 7.4): -0.93925744
• Log P: -0.93402433
• Molar Refractivity: 90.6904 cm^3
• Polarizability: 34.73134 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -3.29
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 6