(2S)-N-ethyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 652139
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O2/c1-2-21-20(25)18-7-4-8-23(18)12-16-10-15-9-13-5-3-6-14(13)11-17(15)22-19(16)24/h9-11,18H,2-8,12H2,1H3,(H,21,25)(H,22,24)/t18-/m0/s1
• InChIKey: ZBIZCVVHWACWQE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-ethyl-1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-ethyl-1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: N-ethyl-1-[(2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19591133
• LogD (pH = 7.4): 1.8755792
• Log P: 2.2976322
• Molar Refractivity: 100.8574 cm^3
• Polarizability: 37.52729 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.69
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4