N-[(2R,3R)-2-hydroxy-1'-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 755060
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CN1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)c1cccnc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H32N4O3/c35-26(20-33-15-11-21-6-1-2-7-23(21)19-33)34-16-12-30(13-17-34)25-10-4-3-9-24(25)27(28(30)36)32-29(37)22-8-5-14-31-18-22/h1-10,14,18,27-28,36H,11-13,15-17,19-20H2,(H,32,37)/t27-,28+/m1/s1
• InChIKey: JAPUKKTZBQSLQF-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-1'-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-[(2R*,3R*)-1'-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09208757
• LogD (pH = 7.4): 1.6399851
• Log P: 1.8925153
• Molar Refractivity: 142.4481 cm^3
• Polarizability: 54.630898 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -4.59
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4