3-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-propylpyrrolidin-1-yl]propanoic acid

• ChemBase ID: 783785
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCC(=O)O)CCC)C(OC)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(OC)(C)C)CCC(=O)O
• InChI: InChI=1S/C15H28N2O4/c1-5-6-11-9-17(8-7-13(18)19)10-12(11)16-14(20)15(2,3)21-4/h11-12H,5-10H2,1-4H3,(H,16,20)(H,18,19)/t11-,12-/m0/s1
• InChIKey: JRRIWTFAEUTUAZ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-propylpyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-propylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-3-[(2-methoxy-2-methylpropanoyl)amino]-4-propyl-1-pyrrolidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.376941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6600721
• LogD (pH = 7.4): -1.667918
• Log P: -1.658518
• Molar Refractivity: 80.0113 cm^3
• Polarizability: 31.604488 Å^3
• Polar Surface Area: 78.87 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: 1.06
• LOG S: -2.3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8