(1R,3S)-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 595612
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: N1(C(=O)[C@@H]2C[C@H](C(=O)O)CC2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C17H21NO3S/c1-22-15-5-4-14-10-18(7-6-11(14)9-15)16(19)12-2-3-13(8-12)17(20)21/h4-5,9,12-13H,2-3,6-8,10H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: ONGMVFBIBXDEAC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.214295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3961494
• LogD (pH = 7.4): -0.32236212
• Log P: 2.7013206
• Molar Refractivity: 87.7815 cm^3
• Polarizability: 33.8922 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.48
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3