N-[(2R,3R)-2-methoxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase ID: 817125
• Molecular Formular: C27H29N3O3S
• Molecular Mass: 475.60246
• Monoisotopic Mass: 475.1929628
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)CCc1cccs1)cccc2
• InChI: InChI=1S/C27H29N3O3S/c1-33-25-24(29-26(32)22-10-4-5-15-28-22)20-8-2-3-9-21(20)27(25)13-16-30(17-14-27)23(31)12-11-19-7-6-18-34-19/h2-10,15,18,24-25H,11-14,16-17H2,1H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: AILFGKRUKHOWHI-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[3-(2-thienyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.457405
• LogD (pH = 7.4): 3.4574194
• Log P: 3.457422
• Molar Refractivity: 131.8429 cm^3
• Polarizability: 50.806843 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: 2.68
• LOG S: -6.09
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5