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

• ChemBase ID: 450163
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CCCCC1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C25H35N3O6/c1-33-25(32)24-19-9-11-27(22(30)16-18-6-3-2-4-7-18)12-13-28(19)23(31)17-20(24)34-15-14-26-10-5-8-21(26)29/h17-18H,2-16H2,1H3
• InChIKey: ORGSVSBNHBPQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-cyclohexylacetyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2-cyclohexylacetyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(cyclohexylacetyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-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): 0.52251625
• LogD (pH = 7.4): 0.52251697
• Log P: 0.52251697
• Molar Refractivity: 127.5739 cm^3
• Polarizability: 48.535847 Å^3
• Polar Surface Area: 96.46 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: 1.65
• LOG S: -2.45
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 7