1-{2-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 848584
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: [C@H]1([C@@H](Nc2ncnc(c2)COC)CN(C1)CCN1C(=O)CCC1)C1CC1
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-26-12-15-9-18(21-13-20-15)22-17-11-23(10-16(17)14-4-5-14)7-8-24-6-2-3-19(24)25/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: VSWFDNXNBQYXAK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(3S,4R)-3-cyclopropyl-4-{[6-(methoxymethyl)pyrimidin-4-yl]amino}pyrrolidin-1-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-[2-((3S*,4R*)-3-cyclopropyl-4-{[6-(methoxymethyl)-4-pyrimidinyl]amino}-1-pyrrolidinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.32878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5953217
• LogD (pH = 7.4): -0.8326381
• Log P: 0.26079336
• Molar Refractivity: 101.8096 cm^3
• Polarizability: 38.54874 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.47
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8