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

• ChemBase ID: 699566
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)O)C(C)C)NC(=O)CCC1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)O)CCC1CCCC1
• InChI: InChI=1S/C18H32N2O3/c1-13(2)15-11-20(10-9-18(22)23)12-16(15)19-17(21)8-7-14-5-3-4-6-14/h13-16H,3-12H2,1-2H3,(H,19,21)(H,22,23)/t15-,16+/m1/s1
• InChIKey: RKESGHFXXHAXJD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6763797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34599307
• LogD (pH = 7.4): -0.3448439
• Log P: -0.34242147
• Molar Refractivity: 90.0756 cm^3
• Polarizability: 35.676945 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.03
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8