(1s,4s)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol

• ChemBase ID: 568056
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-20-8-6-16(7-9-20)21(25)23-11-3-10-22(12-13-23)19-14-17-4-1-2-5-18(17)15-19/h1-2,4-5,16,19-20,24H,3,6-15H2/t16-,20+
• InChIKey: FCKSSVIGKUAOOR-MOBUCQHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78138715
• LogD (pH = 7.4): 0.95244855
• Log P: 2.1637168
• Molar Refractivity: 100.3939 cm^3
• Polarizability: 38.964096 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.94
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2