1-{2-oxo-2-[(3S,4R)-3-propyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethyl}azepan-2-one

• ChemBase ID: 578579
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)C[C@H](Nc2ncccn2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccn1)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-2-7-15-12-24(13-16(15)22-19-20-9-6-10-21-19)18(26)14-23-11-5-3-4-8-17(23)25/h6,9-10,15-16H,2-5,7-8,11-14H2,1H3,(H,20,21,22)/t15-,16-/m0/s1
• InChIKey: RDTQYGIPYNZJDM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[(3S,4R)-3-propyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[(3S,4R)-3-propyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethyl}azepan-2-one
• Synonyms: 1-{2-oxo-2-[(3S*,4R*)-3-propyl-4-(2-pyrimidinylamino)-1-pyrrolidinyl]ethyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.994905
• LogD (pH = 7.4): 0.9979948
• Log P: 0.99803436
• Molar Refractivity: 101.1349 cm^3
• Polarizability: 38.281822 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.56
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6