3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,8-diazaspiro[4.5]decane

• ChemBase ID: 642113
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)C2NCC3(C2)CCNCC3)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H29N3O3/c1-25-17-9-14-3-8-23(12-15(14)10-18(17)26-2)19(24)16-11-20(13-22-16)4-6-21-7-5-20/h9-10,16,21-22H,3-8,11-13H2,1-2H3
• InChIKey: OQHXIOBVRFBGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,8-diazaspiro[4.5]decane
• Synonyms: 2-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.8478045
• LogD (pH = 7.4): -4.5851827
• Log P: 0.59531665
• Molar Refractivity: 100.6284 cm^3
• Polarizability: 39.533802 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.75
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3