3-(2H-1,3-benzodioxol-5-yl)-1-[1-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one

• ChemBase ID: 325857
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: C1(C2(C1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCc2c(C1)cccc2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N2O4/c30-25(8-6-19-5-7-23-24(15-19)33-18-32-23)28-13-10-27(11-14-28)16-22(27)26(31)29-12-9-20-3-1-2-4-21(20)17-29/h1-5,7,15,22H,6,8-14,16-18H2
• InChIKey: CXLLDBZOOAZJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
• Synonyms: 2-({6-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9204268
• LogD (pH = 7.4): 2.9204278
• Log P: 2.9204278
• Molar Refractivity: 124.4903 cm^3
• Polarizability: 48.394413 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -4.07
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4