1-{4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase ID: 613943
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C16H29N3O2/c1-2-6-13-11-19(12-14(13)17)16(21)8-5-10-18-9-4-3-7-15(18)20/h13-14H,2-12,17H2,1H3/t13-,14-/m0/s1
• InChIKey: OQWMHCRWZCZWLD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one
• Synonyms: 1-{4-[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]-4-oxobutyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.727593
• LogD (pH = 7.4): -1.7298664
• Log P: 0.25238115
• Molar Refractivity: 83.045 cm^3
• Polarizability: 32.688103 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.19
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6