20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.01,13.02,10.04,9]icosa-2(10),4,6,8-tetraene

• ChemBase ID: 126401
• Molecular Formular: C22H28N2
• Molecular Mass: 320.47112
• Monoisotopic Mass: 320.22524891
• SMILES: c12c(c3ccccc3[nH]1)CC1N(CC3CC3)CCC32C1CCCC3
• Canonical SMILES: C1CCC23C(C1)C(Cc1c3[nH]c3c1cccc3)N(CC2)CC1CC1
• InChI: InChI=1S/C22H28N2/c1-2-7-19-16(5-1)17-13-20-18-6-3-4-10-22(18,21(17)23-19)11-12-24(20)14-15-8-9-15/h1-2,5,7,15,18,20,23H,3-4,6,8-14H2
• InChIKey: MMGJNINGVUMRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.0^1,^1^3.0^2,^1^0.0^4,^9]icosa-2(10),4,6,8-tetraene
• IUPAC Traditional name: 20-(cyclopropylmethyl)-3,20-diazapentacyclo[10.5.3.0^1,^1^3.0^2,^1^0.0^4,^9]icosa-2(10),4,6,8-tetraene
• Synonyms: Carbazocine

Database IDs

• CAS Number: 15686-38-1
• PubChem SID: 162220735
• PubChem CID: 27442
• Chemspider ID: 25536
• Wikipedia Title: Carbazocine

CALCULATED PROPERTIES

• Acid pKa: 16.728165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0421637
• LogD (pH = 7.4): 2.2461824
• Log P: 4.450786
• Molar Refractivity: 99.006 cm^3
• Polarizability: 39.86066 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true