3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase ID: 443203
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1ccc(c2c[nH]nc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cn[nH]c1)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H20N6O3/c1-23-10-16(25)24-9-14(6-15(24)17(23)26)22-18(27)21-13-4-2-11(3-5-13)12-7-19-20-8-12/h2-5,7-8,14-15H,6,9-10H2,1H3,(H,19,20)(H2,21,22,27)/t14-,15+/m1/s1
• InChIKey: AQZAUFVZIOCZBM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[4-(1H-pyrazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333643
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7221684
• LogD (pH = 7.4): -0.7220866
• Log P: -0.72208506
• Molar Refractivity: 99.0613 cm^3
• Polarizability: 37.9751 Å^3
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.48
• LOG S: -2.79
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 3