methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 727867
• Molecular Formular: C24H29N3O6S
• Molecular Mass: 487.56856
• Monoisotopic Mass: 487.17770666
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C24H29N3O6S/c1-16(28)26-9-3-6-19(26)23(30)25-10-7-18-22(24(31)32-2)20(15-21(29)27(18)12-11-25)33-13-8-17-5-4-14-34-17/h4-5,14-15,19H,3,6-13H2,1-2H3/t19-/m0/s1
• InChIKey: IJBUBJJJWTZPHW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2S)-1-acetylpyrrolidine-2-carbonyl]-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1-acetyl-L-prolyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -3.14
• Polar Surface Area: 98.15 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4100337
• LogD (pH = 7.4): 0.41003373
• Log P: 0.41003373
• Molar Refractivity: 127.9654 cm^3
• Polarizability: 48.268253 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 7