N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 624220
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H30N4O2/c1-17-7-8-18(30-17)16-28-13-10-24(11-14-28)15-19(24)23(29)25-12-9-22-26-20-5-3-4-6-21(20)27(22)2/h3-8,19H,9-16H2,1-2H3,(H,25,29)
• InChIKey: QLGUUMMOBRBBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-[(5-methylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-[(5-methyl-2-furyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6639777
• LogD (pH = 7.4): 1.2694757
• Log P: 2.3322215
• Molar Refractivity: 116.9098 cm^3
• Polarizability: 46.164864 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -4.59
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6