6-(morpholine-4-sulfonyl)-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 360897
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)C3C4(C3)CCC4)CC2)cc1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N2O4S/c23-19(18-13-20(18)5-1-6-20)21-7-4-15-12-17(3-2-16(15)14-21)27(24,25)22-8-10-26-11-9-22/h2-3,12,18H,1,4-11,13-14H2
• InChIKey: CXANTYVWKZGWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-sulfonyl)-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(morpholine-4-sulfonyl)-2-{spiro[2.3]hexane-1-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(morpholin-4-ylsulfonyl)-2-(spiro[2.3]hex-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3640126
• LogD (pH = 7.4): 1.3640131
• Log P: 1.3640131
• Molar Refractivity: 102.429 cm^3
• Polarizability: 40.397854 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.57
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2