9-methoxy-10-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 719756
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC3(C1)COCC3)CCNCC2
• InChI: InChI=1S/C19H27N3O4/c1-25-15-11-16(23)22-9-7-20-6-3-14(22)17(15)18(24)21-8-2-4-19(12-21)5-10-26-13-19/h11,20H,2-10,12-13H2,1H3
• InChIKey: HAKXKAULJJOELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-10-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-10-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-10-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4330974
• LogD (pH = 7.4): -1.7123764
• Log P: -1.1187264
• Molar Refractivity: 99.6976 cm^3
• Polarizability: 37.690517 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -2.51
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2