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

• ChemBase ID: 509941
• Molecular Formular: C19H26ClN5O3
• Molecular Mass: 407.89444
• Monoisotopic Mass: 407.1724174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C19H26ClN5O3/c1-11-13(20)5-4-7-14(11)24-19(28)22-12-9-16-17(26)23-15(6-2-3-8-21)18(27)25(16)10-12/h4-5,7,12,15-16H,2-3,6,8-10,21H2,1H3,(H,23,26)(H2,22,24,28)/t12-,15-,16-/m0/s1
• InChIKey: MEFLIUGCLYKXTM-RCBQFDQVSA-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-chloro-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-chloro-2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.908608
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.366252
• LogD (pH = 7.4): -1.930161
• Log P: 0.17847951
• Molar Refractivity: 106.9931 cm^3
• Polarizability: 40.95182 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.22
• LOG S: -1.65
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6