8-(4-aminopiperidine-4-carbonyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 524325
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1(N)CCNCC1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCCN(C2)C(=O)C1(N)CCNCC1
• InChI: InChI=1S/C22H32N4O2/c23-22(10-12-24-13-11-22)20(28)25-14-4-8-21(16-25)9-7-19(27)26(17-21)15-18-5-2-1-3-6-18/h1-3,5-6,24H,4,7-17,23H2
• InChIKey: SEQBWSDGYZFVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopiperidine-4-carbonyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopiperidine-4-carbonyl)-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(4-amino-4-piperidinyl)carbonyl]-2-benzyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4011364
• LogD (pH = 7.4): -2.5057003
• Log P: 0.12976322
• Molar Refractivity: 109.4359 cm^3
• Polarizability: 43.0744 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -3.06
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3