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

• ChemBase ID: 793487
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)C(C)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(C)C
• InChI: InChI=1S/C20H28N4O3/c1-11(2)13-5-7-14(8-6-13)21-20(27)22-15-9-16-18(25)23-17(12(3)4)19(26)24(16)10-15/h5-8,11-12,15-17H,9-10H2,1-4H3,(H,23,25)(H2,21,22,27)/t15-,16-,17-/m0/s1
• InChIKey: BEKDHQIVBWCEDF-ULQDDVLXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.04703
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.804097
• LogD (pH = 7.4): 1.8040113
• Log P: 1.8040981
• Molar Refractivity: 103.0213 cm^3
• Polarizability: 39.34612 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -3.29
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2