methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 374467
• Molecular Formular: C27H35N3O5
• Molecular Mass: 481.5839
• Monoisotopic Mass: 481.25767124
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCCc1ccncc1)C(=O)OC)(C)C)(C)C
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C27H35N3O5/c1-26(2)23(27(26,3)4)24(32)29-13-10-19-22(25(33)34-5)20(17-21(31)30(19)15-14-29)35-16-6-7-18-8-11-28-12-9-18/h8-9,11-12,17,23H,6-7,10,13-16H2,1-5H3
• InChIKey: CGKBXGJQPPQHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-[3-(4-pyridinyl)propoxy]-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.595848
• LogD (pH = 7.4): 1.9341657
• Log P: 1.9418306
• Molar Refractivity: 133.8693 cm^3
• Polarizability: 51.094955 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.23
• LOG S: -4.67
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7