3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 502470
• Molecular Formular: C26H37N3O3
• Molecular Mass: 439.59028
• Monoisotopic Mass: 439.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)N1CCCC1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C26H37N3O3/c30-24-22(25(31)27-13-6-7-14-27)17-29(21-10-2-1-3-11-21)18-23(24)26(32)28-15-12-19-8-4-5-9-20(19)16-28/h17-21H,1-16H2/t19-,20-/m0/s1
• InChIKey: LMAWNIFLWQCOTE-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclohexyl-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-cyclohexyl-5-(pyrrolidine-1-carbonyl)pyridin-4-one
• Synonyms: 1-cyclohexyl-3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-5-(1-pyrrolidinylcarbonyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.244941
• LogD (pH = 7.4): 3.2449422
• Log P: 3.2449422
• Molar Refractivity: 125.4081 cm^3
• Polarizability: 48.11943 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -6.19
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 3