6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 698063
• Molecular Formular: C19H24N4O4S
• Molecular Mass: 404.48326
• Monoisotopic Mass: 404.15182627
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4O4S/c1-27-13-16-3-2-9-23(16)28(25,26)17-5-4-15-12-22(10-7-14(15)11-17)19(24)18-6-8-20-21-18/h4-6,8,11,16H,2-3,7,9-10,12-13H2,1H3,(H,20,21)/t16-/m1/s1
• InChIKey: ZHKUFYHKXXUSRM-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.296463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1975974
• LogD (pH = 7.4): 1.1970593
• Log P: 1.1976061
• Molar Refractivity: 106.3734 cm^3
• Polarizability: 40.71694 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -3.05
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4