3,7-dimethyl-11-(5-phenyl-1H-pyrrole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 442440
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1([nH]c(cc1)c1ccccc1)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-24-15-11-22(12-16-24)17-26(14-6-13-25(22)2)21(27)20-10-9-19(23-20)18-7-4-3-5-8-18/h3-5,7-10,23H,6,11-17H2,1-2H3
• InChIKey: KFRMCPFKASRCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-(5-phenyl-1H-pyrrole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-(5-phenyl-1H-pyrrole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.866805
• LogD (pH = 7.4): -0.20671807
• Log P: 1.6960042
• Molar Refractivity: 110.836 cm^3
• Polarizability: 43.707413 Å^3
• Polar Surface Area: 42.58 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: 1.75
• LOG S: -3.37
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 2