(9aS)-N-(4-cyanonaphthalen-1-yl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 422837
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1c2c(c(C#N)cc1)cccc2
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H22N4O/c21-13-15-8-9-19(18-7-2-1-6-17(15)18)22-20(25)24-12-4-11-23-10-3-5-16(23)14-24/h1-2,6-9,16H,3-5,10-12,14H2,(H,22,25)/t16-/m0/s1
• InChIKey: CEWTXTDGKUEOLR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-N-(4-cyanonaphthalen-1-yl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: (9aS)-N-(4-cyanonaphthalen-1-yl)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• Synonyms: (9aS)-N-(4-cyano-1-naphthyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.530306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8884421
• LogD (pH = 7.4): 0.212629
• Log P: 2.5429795
• Molar Refractivity: 99.6896 cm^3
• Polarizability: 38.66239 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.44
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 1