8-(4-methylpiperidine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 390190
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1(CCNCC1)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C22H32N4O2/c1-21(8-11-23-12-9-21)20(28)25-13-3-6-22(16-25)7-5-19(27)26(17-22)15-18-4-2-10-24-14-18/h2,4,10,14,23H,3,5-9,11-13,15-17H2,1H3
• InChIKey: LAJFTWARTSBAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methylpiperidine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-methylpiperidine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(4-methyl-4-piperidinyl)carbonyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.673292
• LogD (pH = 7.4): -1.9974195
• Log P: 0.6239075
• Molar Refractivity: 108.6557 cm^3
• Polarizability: 42.490902 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.51
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3