8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 700003
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-16-10-18(12-20-16)5-7-21(8-6-18)17(23)15-9-13-3-1-2-4-14(13)11-19-15/h1-4,15,19H,5-12H2,(H,20,22)/t15-/m1/s1
• InChIKey: VAAUNMUQWWUYAF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2265282
• LogD (pH = 7.4): -0.501557
• Log P: 0.11813088
• Molar Refractivity: 87.7255 cm^3
• Polarizability: 34.179726 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.35
• LOG S: -2.5
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1