9-methyl-3-(2-methyl-1-benzofuran-7-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 817035
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CCC3(CCN(C(=O)CC3)C)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C21H26N2O3/c1-15-14-16-4-3-5-17(19(16)26-15)20(25)23-12-9-21(10-13-23)7-6-18(24)22(2)11-8-21/h3-5,14H,6-13H2,1-2H3
• InChIKey: OFYDEHHDVHOWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-(2-methyl-1-benzofuran-7-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-methyl-3-(2-methyl-1-benzofuran-7-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 9-methyl-3-[(2-methyl-1-benzofuran-7-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8031273
• LogD (pH = 7.4): 1.8031275
• Log P: 1.8031275
• Molar Refractivity: 100.8377 cm^3
• Polarizability: 39.311924 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -3.3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1