4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 520084
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C19H27N5O2/c1-21-8-5-19(6-9-21)14-24(12-11-22(19)2)18(25)17-4-3-16(26-17)13-23-10-7-20-15-23/h3-4,7,10,15H,5-6,8-9,11-14H2,1-2H3
• InChIKey: IBMLMAVNGALNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.258464
• LogD (pH = 7.4): -1.754104
• Log P: -0.12114041
• Molar Refractivity: 101.0531 cm^3
• Polarizability: 38.22591 Å^3
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.51
• LOG S: -2.24
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 3