N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide

• ChemBase ID: 537734
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)CC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-14-7-9-16(10-8-14)20(26)23-17-12-19-21(27)24-18(22(28)25(19)13-17)11-15-5-3-2-4-6-15/h7-10,15,17-19H,2-6,11-13H2,1H3,(H,23,26)(H,24,27)/t17-,18-,19-/m0/s1
• InChIKey: NWYIXTVUJPIRCH-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.200173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.25558
• LogD (pH = 7.4): 2.2555199
• Log P: 2.255581
• Molar Refractivity: 106.0892 cm^3
• Polarizability: 40.952026 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.53
• LOG S: -3.69
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4