9-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 706414
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1CN(Cc3occc3)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H30N4O3/c1-22-12-8-21-19(26)20(22)6-10-24(11-7-20)18(25)16-4-2-9-23(14-16)15-17-5-3-13-27-17/h3,5,13,16H,2,4,6-12,14-15H2,1H3,(H,21,26)
• InChIKey: PLIKYHIUEBRUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.375769
• LogD (pH = 7.4): -1.4501463
• Log P: -0.17753805
• Molar Refractivity: 103.1605 cm^3
• Polarizability: 39.957645 Å^3
• Polar Surface Area: 69.03 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: 0.1
• LOG S: -3.33
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 3