N-[(2R,3R)-2-ethoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 534305
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)cccc2
• InChI: InChI=1S/C27H29N5O3/c1-3-35-24-23(31-25(33)19-7-6-12-28-16-19)20-8-4-5-9-21(20)27(24)10-13-32(14-11-27)26(34)22-17-29-18(2)15-30-22/h4-9,12,15-17,23-24H,3,10-11,13-14H2,1-2H3,(H,31,33)/t23-,24+/m1/s1
• InChIKey: KXOALCOZBIRTTE-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[(5-methyl-2-pyrazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.192275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.167586
• LogD (pH = 7.4): 1.172575
• Log P: 1.1726397
• Molar Refractivity: 131.1729 cm^3
• Polarizability: 50.079197 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -5.81
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 3