methyl (2S)-1-[9-methoxy-3-(3-methylbenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate

• ChemBase ID: 414320
• Molecular Formular: C25H29N3O6
• Molecular Mass: 467.51426
• Monoisotopic Mass: 467.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(ccc1)C)CC2)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C25H29N3O6/c1-16-6-4-7-17(14-16)23(30)26-11-9-18-22(20(33-2)15-21(29)27(18)13-12-26)24(31)28-10-5-8-19(28)25(32)34-3/h4,6-7,14-15,19H,5,8-13H2,1-3H3/t19-/m0/s1
• InChIKey: IIPHEDNPGSQREI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[9-methoxy-3-(3-methylbenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[9-methoxy-3-(3-methylbenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[9-methoxy-3-(3-methylbenzoyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6182779
• LogD (pH = 7.4): 0.61828053
• Log P: 0.61828053
• Molar Refractivity: 127.3092 cm^3
• Polarizability: 47.50742 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.14
• LOG S: -3.96
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3