3-chloro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide

• ChemBase ID: 754153
• Molecular Formular: C19H21ClN2O2S
• Molecular Mass: 376.90024
• Monoisotopic Mass: 376.1012266
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(ccs1)Cl
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2sccc2Cl)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H21ClN2O2S/c1-24-17-15(22-18(23)16-14(20)6-11-25-16)12-4-2-3-5-13(12)19(17)7-9-21-10-8-19/h2-6,11,15,17,21H,7-10H2,1H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: DIRIYFSEEBSZQO-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• Synonyms: 3-chloro-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.6
• LOG S: -4.17
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.21449065
• LogD (pH = 7.4): 0.48884064
• Log P: 2.7437084
• Molar Refractivity: 100.1338 cm^3
• Polarizability: 38.826958 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.16262
• H Acceptors: 3
• H Donor: 2