N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase ID: 647061
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C1NCC=C1)CCCC2
• Canonical SMILES: O=C(C1C=CCN1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H21N3O/c22-18(17-6-3-9-19-17)20-11-12-7-8-16-14(10-12)13-4-1-2-5-15(13)21-16/h3,6-8,10,17,19,21H,1-2,4-5,9,11H2,(H,20,22)
• InChIKey: OMWCNTCXOOOBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• Synonyms: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.543998
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.78185034
• LogD (pH = 7.4): 0.5914085
• Log P: 2.3090682
• Molar Refractivity: 88.8046 cm^3
• Polarizability: 34.851692 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.8
• LOG S: -3.75
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3