1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 557113
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)CC)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CC
• InChI: InChI=1S/C18H26N2O4S/c1-3-18(21)19-10-8-14-11-17(7-6-15(14)12-19)25(22,23)20-9-4-5-16(20)13-24-2/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3/t16-/m1/s1
• InChIKey: RNOSAIQCQKPHDC-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}propan-1-one
• Synonyms: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-propionyl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3539331
• LogD (pH = 7.4): 1.3539332
• Log P: 1.3539332
• Molar Refractivity: 97.0144 cm^3
• Polarizability: 38.166378 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: 1.44
• LOG S: -3.1
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4