9-methoxy-N-methyl-7-oxo-3-{spiro[2.4]heptane-1-carbonyl}-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 320462
• Molecular Formular: C25H31N3O4S
• Molecular Mass: 469.59634
• Monoisotopic Mass: 469.20352749
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1C3(C1)CCCC3)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C25H31N3O4S/c1-26(15-17-6-12-33-16-17)24(31)22-19-5-9-27(10-11-28(19)21(29)13-20(22)32-2)23(30)18-14-25(18)7-3-4-8-25/h6,12-13,16,18H,3-5,7-11,14-15H2,1-2H3
• InChIKey: GMRSIXIVGFFCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-7-oxo-3-{spiro[2.4]heptane-1-carbonyl}-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-7-oxo-3-{spiro[2.4]heptane-1-carbonyl}-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-7-oxo-3-(spiro[2.4]hept-1-ylcarbonyl)-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3062388
• LogD (pH = 7.4): 1.3062425
• Log P: 1.3062426
• Molar Refractivity: 128.9986 cm^3
• Polarizability: 48.61374 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.58
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4