N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(thiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 326826
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C27H29N3O3S/c1-2-23(31)29-24-20-8-3-4-9-21(20)27(25(24)33-18-19-7-5-13-28-17-19)11-14-30(15-12-27)26(32)22-10-6-16-34-22/h3-10,13,16-17,24-25H,2,11-12,14-15,18H2,1H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: AUUQFDXCWFEZHP-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(thiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(thiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-1'-(2-thienylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1575246
• LogD (pH = 7.4): 3.2168455
• Log P: 3.217672
• Molar Refractivity: 131.9775 cm^3
• Polarizability: 50.813137 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: 2.27
• LOG S: -5.95
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5