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

• ChemBase ID: 656964
• 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)Nc1cc(ccc1)CC)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C20H29N5O3/c1-2-13-6-5-7-14(10-13)22-20(28)23-15-11-17-18(26)24-16(8-3-4-9-21)19(27)25(17)12-15/h5-7,10,15-17H,2-4,8-9,11-12,21H2,1H3,(H,24,26)(H2,22,23,28)/t15-,16-,17-/m0/s1
• InChIKey: OWARSNXNDMMTBW-ULQDDVLXSA-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-(3-ethylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-ethylphenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-ethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2271
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5260758
• LogD (pH = 7.4): -2.0997398
• Log P: 0.22743326
• Molar Refractivity: 106.7893 cm^3
• Polarizability: 40.876537 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: 1.3
• LOG S: -1.52
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6