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

• ChemBase ID: 608299
• Molecular Formular: C18H26N4O5S
• Molecular Mass: 410.48784
• Monoisotopic Mass: 410.16239095
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)CNC(=O)N)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H26N4O5S/c1-27-12-15-3-2-7-22(15)28(25,26)16-5-4-14-11-21(8-6-13(14)9-16)17(23)10-20-18(19)24/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H3,19,20,24)/t15-/m1/s1
• InChIKey: FOELHCODXIGRHC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea
• IUPAC Traditional name: 2-{6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-oxoethylurea
• Synonyms: N-{2-[6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78543144
• LogD (pH = 7.4): -0.7854315
• Log P: -0.78543144
• Molar Refractivity: 103.8677 cm^3
• Polarizability: 40.59295 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -3.21
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 5