2-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 705925
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2oc(cc2)Cn2cncc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H26N4O3/c1-2-9-23-10-3-6-20(19(23)26)7-11-24(14-20)18(25)17-5-4-16(27-17)13-22-12-8-21-15-22/h4-5,8,12,15H,2-3,6-7,9-11,13-14H2,1H3
• InChIKey: VYJXLLGSQKBHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.386228
• LogD (pH = 7.4): 0.85081357
• Log P: 0.91240454
• Molar Refractivity: 101.5478 cm^3
• Polarizability: 38.253784 Å^3
• Polar Surface Area: 71.58 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: 0.78
• LOG S: -2.57
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5