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

• ChemBase ID: 604088
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)CC1CCCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C22H29N3O4/c1-29-17-9-5-8-15(11-17)20(26)23-16-12-19-21(27)24-18(22(28)25(19)13-16)10-14-6-3-2-4-7-14/h5,8-9,11,14,16,18-19H,2-4,6-7,10,12-13H2,1H3,(H,23,26)(H,24,27)/t16-,18-,19-/m0/s1
• InChIKey: RLVXTVUNYZXCFY-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.950258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5844867
• LogD (pH = 7.4): 1.5843798
• Log P: 1.5844882
• Molar Refractivity: 107.5112 cm^3
• Polarizability: 41.725887 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -3.05
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4