1-(4-cyanophenyl)-3-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}urea

• ChemBase ID: 341528
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)Nc1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c24-12-17-6-8-20(9-7-17)25-22(29)26-21-18-13-27-10-11-28(14-18)16-23(21,15-27)19-4-2-1-3-5-19/h1-9,18,21H,10-11,13-16H2,(H2,25,26,29)
• InChIKey: TYQJRTUXMURCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-3-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}urea
• IUPAC Traditional name: 1-(4-cyanophenyl)-3-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}urea
• Synonyms: N-(4-cyanophenyl)-N'-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.249128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7702997
• LogD (pH = 7.4): 0.9962422
• Log P: 2.1682198
• Molar Refractivity: 113.7769 cm^3
• Polarizability: 43.368237 Å^3
• Polar Surface Area: 71.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -5.07
• Polar Surface Area: 71.4 Å^2
• Rotatable Bonds: 3