5-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-5-oxopentanamide

• ChemBase ID: 672276
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C12H23N3O2/c1-8(2)9-6-15(7-10(9)13)12(17)5-3-4-11(14)16/h8-10H,3-7,13H2,1-2H3,(H2,14,16)/t9-,10+/m1/s1
• InChIKey: SMBBGOCSVGBAQT-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-5-oxopentanamide
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-5-oxopentanamide
• Synonyms: 5-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7374074
• LogD (pH = 7.4): -2.7336826
• Log P: -0.758318
• Molar Refractivity: 65.6582 cm^3
• Polarizability: 26.059261 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.61
• LOG S: -1.75
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 5