methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 415919
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3ncccc3ccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H30N4O5/c1-35-27(34)25-21-9-12-29(18-20-6-2-5-19-7-3-10-28-26(19)20)13-14-31(21)24(33)17-22(25)36-16-15-30-11-4-8-23(30)32/h2-3,5-7,10,17H,4,8-9,11-16,18H2,1H3
• InChIKey: LHPXOIFWEYMKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(quinolin-8-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(8-quinolinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5685468
• LogD (pH = 7.4): 0.19305576
• Log P: 0.8756467
• Molar Refractivity: 136.0593 cm^3
• Polarizability: 52.821888 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.84
• LOG S: -1.34
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 7