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

• ChemBase ID: 353095
• Molecular Formular: C27H35N3O6
• Molecular Mass: 497.5833
• Monoisotopic Mass: 497.25258586
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(OC(C)C)cc1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H35N3O6/c1-18(2)36-20-9-7-19(8-10-20)17-28-13-11-21-25(23(34-3)16-24(31)29(21)15-14-28)26(32)30-12-5-6-22(30)27(33)35-4/h7-10,16,18,22H,5-6,11-15,17H2,1-4H3/t22-/m0/s1
• InChIKey: SONXVAWMZVUCHJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(9-methoxy-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{3-[(4-isopropoxyphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[3-(4-isopropoxybenzyl)-9-methoxy-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: 6
• H Donor: 0
• LogD (pH = 5.5): -0.36896262
• LogD (pH = 7.4): 1.1388459
• Log P: 1.3639752
• Molar Refractivity: 137.5695 cm^3
• Polarizability: 52.435944 Å^3
• Polar Surface Area: 88.62 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: 2.64
• LOG S: -3.39
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5