N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 580541
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)N)C(C(=O)NCc2cc3c4c([nH]c3cc2)CCCCCC4)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H28N4O2/c22-21(27)25-11-5-8-19(25)20(26)23-13-14-9-10-18-16(12-14)15-6-3-1-2-4-7-17(15)24-18/h9-10,12,19,24H,1-8,11,13H2,(H2,22,27)(H,23,26)
• InChIKey: YRVKKKFJOILNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346482
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.524709
• LogD (pH = 7.4): 2.524709
• Log P: 2.524709
• Molar Refractivity: 105.4406 cm^3
• Polarizability: 41.401703 Å^3
• Polar Surface Area: 91.22 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: 1.81
• LOG S: -3.43
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3