2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 419243
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CC(n1c(CN2CCCN3[C@H](C2)CCC3)nc2c1cccc2)C
• InChI: InChI=1S/C19H28N4/c1-15(2)23-18-9-4-3-8-17(18)20-19(23)14-21-10-6-12-22-11-5-7-16(22)13-21/h3-4,8-9,15-16H,5-7,10-14H2,1-2H3/t16-/m0/s1
• InChIKey: OGZSAXFIPKGPQN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1-isopropyl-1,3-benzodiazole
• Synonyms: (9aS)-2-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9016628
• LogD (pH = 7.4): -0.2567735
• Log P: 2.6437702
• Molar Refractivity: 95.029 cm^3
• Polarizability: 38.32253 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -3.69
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3