N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 609391
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C22H29N3O2/c1-15(25-12-6-9-21(25)26)22(27)23-14-16-10-11-20-18(13-16)17-7-4-2-3-5-8-19(17)24-20/h10-11,13,15,24H,2-9,12,14H2,1H3,(H,23,27)
• InChIKey: HFUGDVDFXFBFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.036268
• LogD (pH = 7.4): 3.036268
• Log P: 3.036268
• Molar Refractivity: 106.8668 cm^3
• Polarizability: 42.114433 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.45
• LOG S: -4.83
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4