(2R)-1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-4-methylpentan-1-one

• ChemBase ID: 488338
• Molecular Formular: C14H27N3O
• Molecular Mass: 253.38368
• Monoisotopic Mass: 253.2154125
• SMILES: N1(C(=O)[C@@H](CC(C)C)N)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CC(C[C@H](C(=O)N1CCCN2[C@H](C1)CCC2)N)C
• InChI: InChI=1S/C14H27N3O/c1-11(2)9-13(15)14(18)17-8-4-7-16-6-3-5-12(16)10-17/h11-13H,3-10,15H2,1-2H3/t12-,13+/m0/s1
• InChIKey: DQWUJOKZUVDXDT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-4-methylpentan-1-one
• IUPAC Traditional name: (2R)-1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-amino-4-methylpentan-1-one
• Synonyms: (2R)-1-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-4-methyl-1-oxopentan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1847577
• LogD (pH = 7.4): -2.3467014
• Log P: 0.6884522
• Molar Refractivity: 73.9132 cm^3
• Polarizability: 29.319347 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.45
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3