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

• ChemBase ID: 700157
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)N[C@@H](c1ccccc1)C)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C20H29N5O3/c1-13(14-7-3-2-4-8-14)22-20(28)23-15-11-17-18(26)24-16(9-5-6-10-21)19(27)25(17)12-15/h2-4,7-8,13,15-17H,5-6,9-12,21H2,1H3,(H,24,26)(H2,22,23,28)/t13-,15+,16+,17+/m1/s1
• InChIKey: WSOORZRUCMQFDQ-IWCQGFGOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.309871
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.3606305
• LogD (pH = 7.4): -2.9355552
• Log P: -0.5755796
• Molar Refractivity: 104.6201 cm^3
• Polarizability: 40.961723 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.79
• LOG S: -1.58
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7