3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-sulfonyl]-N-cyclobutylbenzamide

• ChemBase ID: 854030
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1C[C@H]2N(CCC1)CCC2)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCN2[C@H](C1)CCC2)NC1CCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(20-16-6-2-7-16)15-5-1-9-18(13-15)26(24,25)22-12-4-11-21-10-3-8-17(21)14-22/h1,5,9,13,16-17H,2-4,6-8,10-12,14H2,(H,20,23)/t17-/m0/s1
• InChIKey: GMUBRSQUUQRGJY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-sulfonyl]-N-cyclobutylbenzamide
• IUPAC Traditional name: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-sulfonyl]-N-cyclobutylbenzamide
• Synonyms: N-cyclobutyl-3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylsulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.64622
• LogD (pH = 7.4): 0.057171028
• Log P: 1.3837222
• Molar Refractivity: 101.9233 cm^3
• Polarizability: 39.888477 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.03
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3