4-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-1H-pyrrol-1-yl}benzonitrile

• ChemBase ID: 352004
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: N1(Cc2n(c3ccc(C#N)cc3)ccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: N#Cc1ccc(cc1)n1cccc1CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H22N4/c20-12-15-3-5-16(6-4-15)22-11-1-2-19(22)14-23-17-7-8-18(23)13-21-10-9-17/h1-6,11,17-18,21H,7-10,13-14H2/t17-,18+/m1/s1
• InChIKey: HTVQSRAHVIIHMG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-1H-pyrrol-1-yl}benzonitrile
• IUPAC Traditional name: 4-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]pyrrol-1-yl}benzonitrile
• Synonyms: 4-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylmethyl]-1H-pyrrol-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4077415
• LogD (pH = 7.4): -0.28939855
• Log P: 2.7016215
• Molar Refractivity: 102.4544 cm^3
• Polarizability: 36.510227 Å^3
• Polar Surface Area: 43.99 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: 2.7
• LOG S: -3.0
• Polar Surface Area: 43.99 Å^2
• Rotatable Bonds: 3