3-[(3S,4R)-3-propyl-4-[3-(pyridin-2-yl)propanamido]pyrrolidin-1-yl]propanoic acid

• ChemBase ID: 328182
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C[C@H](NC(=O)CCc2ncccc2)[C@H](C1)CCC)CCC(=O)O
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1ccccn1)CCC(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-2-5-14-12-21(11-9-18(23)24)13-16(14)20-17(22)8-7-15-6-3-4-10-19-15/h3-4,6,10,14,16H,2,5,7-9,11-13H2,1H3,(H,20,22)(H,23,24)/t14-,16-/m0/s1
• InChIKey: HTQSVRHWKORKJH-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-propyl-4-[3-(pyridin-2-yl)propanamido]pyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,4R)-3-propyl-4-[3-(pyridin-2-yl)propanamido]pyrrolidin-1-yl]propanoic acid
• Synonyms: 3-((3S*,4R*)-3-propyl-4-{[3-(2-pyridinyl)propanoyl]amino}-1-pyrrolidinyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6260912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.600577
• LogD (pH = 7.4): -1.555701
• Log P: -1.5530859
• Molar Refractivity: 91.0929 cm^3
• Polarizability: 35.895905 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -1.31
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 9