N-[(2R,3R)-2-ethoxy-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 351367
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)/C=C/c1sccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)/C=C/c1cccs1)cccc2
• InChI: InChI=1S/C28H29N3O3S/c1-2-34-26-25(30-27(33)20-7-5-15-29-19-20)22-9-3-4-10-23(22)28(26)13-16-31(17-14-28)24(32)12-11-21-8-6-18-35-21/h3-12,15,18-19,25-26H,2,13-14,16-17H2,1H3,(H,30,33)/b12-11+/t25-,26+/m1/s1
• InChIKey: FMNCTGOSYUAMAR-AKKWPVJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.50442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.50385
• LogD (pH = 7.4): 3.5088387
• Log P: 3.508903
• Molar Refractivity: 137.9028 cm^3
• Polarizability: 52.4734 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -6.89
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4