9-methoxy-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 501218
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(N2CCCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-33-23-18-24(31)30-17-16-27(15-10-22(30)25(23)26(32)29-13-4-5-14-29)19-20-6-8-21(9-7-20)28-11-2-3-12-28/h6-9,18H,2-5,10-17,19H2,1H3
• InChIKey: XDRCIJORFOVZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-[4-(1-pyrrolidinyl)benzyl]-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.66539395
• LogD (pH = 7.4): 1.0259238
• Log P: 1.4262712
• Molar Refractivity: 133.3095 cm^3
• Polarizability: 49.535137 Å^3
• Polar Surface Area: 56.33 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: 2.46
• LOG S: -3.78
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 4