N-{[8-(isoquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 362159
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1ncc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-24(19-6-2-1-3-7-19)28-18-22-10-11-26(32-22)12-14-29(15-13-26)25(31)23-16-20-8-4-5-9-21(20)17-27-23/h4-5,8-9,16-17,19,22H,1-3,6-7,10-15,18H2,(H,28,30)
• InChIKey: ZHFUSOBABPBAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(isoquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[8-(isoquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-{[8-(3-isoquinolinylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9147568
• LogD (pH = 7.4): 2.914777
• Log P: 2.9147773
• Molar Refractivity: 123.0232 cm^3
• Polarizability: 48.955963 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -6.79
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4