3-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrrol-1-yl}pyridine

• ChemBase ID: 581431
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(c(CN2C[C@H]3N(CCC2)CCC3)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H24N4/c1-5-16(13-19-8-1)22-12-3-7-18(22)15-20-9-4-11-21-10-2-6-17(21)14-20/h1,3,5,7-8,12-13,17H,2,4,6,9-11,14-15H2/t17-/m0/s1
• InChIKey: WNZUGNLPBRJTDG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1H-pyrrol-1-yl}pyridine
• IUPAC Traditional name: 3-{2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]pyrrol-1-yl}pyridine
• Synonyms: (9aS)-2-[(1-pyridin-3-yl-1H-pyrrol-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): -1.7646699
• LogD (pH = 7.4): -1.0883243
• Log P: 1.9511337
• Molar Refractivity: 100.2004 cm^3
• Polarizability: 35.625854 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: 2.33
• LOG S: -2.34
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3