N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]naphthalene-1-carboxamide

• ChemBase ID: 630740
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1c4c(ccc1)cccc4)C2)CCC3
• Canonical SMILES: O=C1N2CCC[C@H]2C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19(16-8-3-6-13-5-1-2-7-15(13)16)22-14-11-18-21(27)23-10-4-9-17(23)20(26)24(18)12-14/h1-3,5-8,14,17-18H,4,9-12H2,(H,22,25)/t14-,17-,18-/m0/s1
• InChIKey: CVMZZNOLSDRQNA-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]naphthalene-1-carboxamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8802114
• LogD (pH = 7.4): 0.88021153
• Log P: 0.88021153
• Molar Refractivity: 99.5129 cm^3
• Polarizability: 39.3106 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.23
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2