3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(propan-2-yl)phenyl]urea

• ChemBase ID: 428411
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)[C@@H](O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C19H26N4O4/c1-10(2)12-4-6-13(7-5-12)20-19(27)21-14-8-15-17(25)22-16(11(3)24)18(26)23(15)9-14/h4-7,10-11,14-16,24H,8-9H2,1-3H3,(H,22,25)(H2,20,21,27)/t11-,14-,15-,16+/m0/s1
• InChIKey: FSNKZARVUYZWMK-VCOSZWKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-isopropylphenyl)urea
• Synonyms: N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-(4-isopropylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.595789
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.28626487
• LogD (pH = 7.4): 0.2860229
• Log P: 0.28626797
• Molar Refractivity: 99.9882 cm^3
• Polarizability: 38.162907 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.36
• LOG S: -2.02
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3