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

• ChemBase ID: 819906
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)c3ccccc3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4S/c1-28-16-20-8-5-12-24(20)29(26,27)21-10-9-17-11-13-23(15-19(17)14-21)22(25)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,20H,5,8,11-13,15-16H2,1H3
• InChIKey: IWHNCKMRSHDKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5075717
• LogD (pH = 7.4): 2.5075717
• Log P: 2.5075717
• Molar Refractivity: 113.058 cm^3
• Polarizability: 43.839737 Å^3
• Polar Surface Area: 66.92 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: 1.62
• LOG S: -3.6
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4