7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 472247
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)c3cnccc3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H25N3O4S/c1-28-15-19-5-3-10-24(19)29(26,27)20-7-6-16-8-11-23(14-18(16)12-20)21(25)17-4-2-9-22-13-17/h2,4,6-7,9,12-13,19H,3,5,8,10-11,14-15H2,1H3
• InChIKey: KTMTTXBVVKPABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(pyridin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2849797
• LogD (pH = 7.4): 1.289837
• Log P: 1.2898993
• Molar Refractivity: 110.9011 cm^3
• Polarizability: 42.96376 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.45
• LOG S: -2.61
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4