(3R,5R)-5-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 459035
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H]3NC[C@@H](C3)O)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O3/c24-17-11-18(21-12-17)20(26)22-8-6-15(7-9-22)19(25)23-10-5-14-3-1-2-4-16(14)13-23/h1-4,15,17-18,21,24H,5-13H2/t17-,18-/m1/s1
• InChIKey: ZNGFQLDNUUXYCA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5R)-5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidine-1-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R,5R)-5-{[4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2226162
• LogD (pH = 7.4): -1.8611355
• Log P: -0.12654772
• Molar Refractivity: 98.9175 cm^3
• Polarizability: 38.48973 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -3.17
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2