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

• ChemBase ID: 674003
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H31N5O3/c1-13(2)14-6-8-15(9-7-14)23-21(29)24-16-11-18-19(27)25-17(5-3-4-10-22)20(28)26(18)12-16/h6-9,13,16-18H,3-5,10-12,22H2,1-2H3,(H,25,27)(H2,23,24,29)/t16-,17-,18-/m0/s1
• InChIKey: SXGVNQJRQCVIMB-BZSNNMDCSA-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-[4-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-isopropylphenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-isopropylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.228073
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2390568
• LogD (pH = 7.4): -1.8127239
• Log P: 0.5150435
• Molar Refractivity: 111.3379 cm^3
• Polarizability: 42.7117 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: 1.7
• LOG S: -1.86
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6