1-methyl-9-(prop-2-en-1-yl)-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 737016
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c12c(N3CC4(N(CC3)C)CCN(C(=O)CC4)CC=C)ncnc1[nH]cn2
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H25N7O/c1-3-7-24-8-6-18(5-4-14(24)26)11-25(10-9-23(18)2)17-15-16(20-12-19-15)21-13-22-17/h3,12-13H,1,4-11H2,2H3,(H,19,20,21,22)
• InChIKey: JUSQOQJJWMPCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(prop-2-en-1-yl)-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-9-(prop-2-en-1-yl)-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-(9H-purin-6-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2453704
• LogD (pH = 7.4): -0.46697694
• Log P: 0.36475968
• Molar Refractivity: 101.1511 cm^3
• Polarizability: 38.320797 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.46
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3