2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 577180
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c3c(cncc3)ccc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C24H29N3O2/c28-22-8-10-24(17-27(22)19-5-1-2-6-19)11-14-26(15-12-24)23(29)21-7-3-4-18-16-25-13-9-20(18)21/h3-4,7,9,13,16,19H,1-2,5-6,8,10-12,14-15,17H2
• InChIKey: DTJJKGNLGKBHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopentyl-9-(isoquinolin-5-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2671747
• LogD (pH = 7.4): 2.2820935
• Log P: 2.2822878
• Molar Refractivity: 112.7984 cm^3
• Polarizability: 44.58195 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -3.65
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2